Data quality metrics extracted from 7bad.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 7BAD 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
SOLEIL BEAMLINE PROXIMA 2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SOLEIL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
PROXIMA 2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2020-11-11
Detector
_diffrn_detector.type
DECTRIS EIGER2 X 9M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.98013
Software
Data reduction
_software.classification
pointless
Data scaling
_software.classification
Aimless (0.7.4)
Phasing
_software.classification
PHASER
Refinement
_software.classification
BUSTER (2.10.3 (18-SEP-2020))
General information
Spacegroup name
_symmetry.space_group_name_H-M
H 3 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
101.175 101.175 46.303 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.98013 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 31.820 31.820 1.780
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.690 5.340 1.690
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.216 0.069 1.767
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.224 0.071 1.817
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.056 0.017 0.421
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 194217 6054 27234
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 10271 350 1493
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 17.90 42.60 2.80
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.8 99.5 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 18.9 17.3 18.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.977 0.996 0.912

Refinement
PDB entry ID
_entry.id
7BAD
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-12-15
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
31.8 - 1.690 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2291 / 0.2671
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
6HAJ