Data quality metrics extracted from 7ahk.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary and a MXLIMS-compatible JSON representation.

Experimental information for 7AHK at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
ESRF BEAMLINE ID23-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID23-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2017-07-12
Detector
_diffrn_detector.type
DECTRIS PILATUS3 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97242
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.4)
Phasing
_software.classification
MOLREP
Refinement
_software.classification
REFMAC (5.8.0257)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 3 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
152.011 152.011 57.521 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97242 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 45.870 45.870 2.600
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 9.010 2.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.171 0.021 1.365
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.211 0.026 1.684
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.122 0.015 0.968
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 65714 1352 7580
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 25571 537 2905
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 5.40 26.40 0.80
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.4 88.4 98.5
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.6 2.5 2.6
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.990 0.999 0.250

Refinement
PDB entry ID
_entry.id
7AHK
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-09-24
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
20.0 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2114 / 0.2530
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
2NWW