Data quality metrics extracted from 7xw1.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 7XW1 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
2021-07-16
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9785
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.7)
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.20_4459)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 63 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
92.976 92.976 65.957 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97850 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 19.880 19.880 2.450
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.360 8.840 2.360
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.270 0.201 2.953
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.277 0.208 3.082
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.062 0.052 0.854
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 142387 2544 7571
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 7200 163 652
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 7.80 14.40 0.90
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.4 91.5 86.5
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 19.8 15.6 11.6
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.984 0.974 0.310

Refinement
PDB entry ID
_entry.id
7XW1
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2022-05-25
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.9 - 2.360 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2489 / 0.3127
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
2O4D