mtzdump hklin a.mtz
end
And you get this output
Look at the BOLD bit
Name of file
Cell and spacegroup
Column labels.
In this case the file I downloaded from the PDB only has F and SIGF
Resolution
etc..
mbat:Paul-5ACs eleanor$
*mtzdump hklin CCP4_JOBS/job_1/1_paul-5acs_obsout_import_merged.mtz*
*end*
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<pre>
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### CCP4 8.0.017: MTZDUMP version 1.1 : ##
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User: eleanor Run date: 10/ 5/2022 Run time: 14:30:13
Please reference: Collaborative Computational Project, Number 4. 2011.
"Overview of the CCP4 suite and current developments". Acta Cryst. D67,
235-242.
as well as any specific reference in the program write-up.
<!--SUMMARY_END--></FONT></B>
Optional input follows.
Keywords: RESO STATS LRESO HEAD NREF START SKIP SYMM
BATCH FORMAT RUN/GO/END
RESO max min - resolution limits for listing (default all)
STATS [NBIN num] [RESO max min] - no. of reso. bins and limits for stats.
LRESO - S is given for each listed reflection
HEAD - print MTZ file header only
NREF num - number of reflections listed (default 10)
START H0 K0 L0 - first reflection listed (default first)
SKIP nskip - no. of refls. skipped before listing (default 0)
SYMMETRY - list symmetry info
VALM num - missing data set to this value
BATCH - list batch orientation blocks
FORMAT fmt - format of listed refls. .e.g. '(3i4,10f8.2)'
RUN/GO/END - to start dump
end
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename:
CCP4_JOBS/job_1/1_paul-5acs_obsout_import_merged.mtz
* Title:
* Converted from mmCIF block r5achsf*
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
** Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 5ach r5achsf r5achsf 124.7000
124.7000 124.7000 90.0000 90.0000 90.0000 0.96500*
* Number of Columns = 5
* Number of Reflections = 85015
* Missing value set to NaN in input mtz file
* HISTORY for current MTZ file :
From gemmi-cif2mtz 0.5.2
* Column Labels :
* H K L F SIGF*
* Column Types :
* H H H F Q*
* Associated datasets :
0 0 0 1 1
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
124.7000 124.7000 124.7000 90.0000 90.0000 90.0000
* * Resolution Range : 0.00058 0.61035 ( 41.567 - 1.280
A )*
* Sort Order :
0 0 0 0 0
* * Space group = 'P 41 3 2' (number 213)*
OVERALL FILE STATISTICS for resolution range 0.001 - 0.610
=======================
Col Sort Min Max Num % Mean Mean Resolution Type
Column
num order Missing complete abs. Low High
label
1 ASC 0 54 0 100.00 15.1 15.1 41.57 1.28 H
H
2 NONE 2 97 0 100.00 60.4 60.4 41.57 1.28 H
K
3 NONE 0 68 0 100.00 33.2 33.2 41.57 1.28 H
L
4 NONE 16.2 3974.1 0 100.00 242.33 242.33 41.57 1.28 F
F
5 NONE 2.1 118.6 0 100.00 12.19 12.19 41.57 1.28 Q
SIGF
No. of reflections used in FILE STATISTICS 85015
LIST OF REFLECTIONS
===================
0 3 1 278.29 8.60
0 3 2 342.46 5.19
0 3 3 1010.45 30.00
0 4 0 82.03 3.35
0 4 1 1294.37 19.13
0 4 2 735.01 10.92
0 4 3 748.28 12.81
0 4 4 776.90 23.13
0 5 1 111.05 2.73
0 5 2 1040.74 15.44
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MTZDUMP: Normal termination of mtzdump
Times: User: 0.1s System: 0.0s Elapsed: 0:04
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