Data quality metrics extracted from 7qat.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 7QAT 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 I24
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I24
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2021-09-17
Detector
_diffrn_detector.type
DECTRIS PILATUS3 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9999
Software
Data reduction
_software.classification
autoPROC
Data scaling
_software.classification
Aimless
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.14_3260)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 42 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
103.632 103.632 49.676 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.99990 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 73.391 73.391 2.148
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.080 6.232 2.080
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.049 0.036 2.039
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.050 0.037 2.109
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.010 0.008 0.520
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 323801 14311 11158
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 14330 718 713
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 28.90 71.40 1.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 86.7 99.7 62.8
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 22.6 19.9 15.6
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.434

Refinement
PDB entry ID
_entry.id
7QAT
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2021-11-17
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
46.3 - 2.402 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2139 / 0.2601
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
7QAE