Data quality metrics extracted from 7ak8.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 7AK8 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
DIAMOND BEAMLINE I04
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I04
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-05-11
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M-F
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9795
Software
Data reduction
_software.classification
xia2
Data scaling
_software.classification
xia2
Phasing
_software.classification
PHASER
Refinement
_software.classification
REFMAC (5.8.0267)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 32
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
96.140 96.140 120.638 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97950 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 48.850 48.860 2.540
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 6.780 2.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs
 0.128 - -
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.138 0.063 0.970
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.050 0.023 0.352
Total number of observations 
_reflns_shell.number_measured_all
 - 16143 15873
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 43178 2181 2149
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 8.40 23.00 1.60
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 100.0 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.5 7.4 7.4
CC(1/2) 
_reflns.pdbx_CC_half
 0.997 - -

Refinement
PDB entry ID
_entry.id
7AK8
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-09-30
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.9 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2139 / 0.2678
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
5FVJ