Data quality metrics extracted from 7xpu.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 7XPU 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
SSRF BEAMLINE BL19U1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL19U1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2021-05-12
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.979
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.7)
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.11)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
98.189 162.548 115.662 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97900 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 47.640 47.640 2.270
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.200 9.070 2.200
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.158 0.035 0.990
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.167 0.037 1.049
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.054 0.013 0.340
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 435511 5654 37223
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 46848 732 4034
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 9.90 29.10 2.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.3 96.8 99.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 9.3 7.7 9.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.999 0.916

Refinement
PDB entry ID
_entry.id
7XPU
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2022-05-05
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
47.1 - 2.200 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2376 / 0.2798
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
7XPR