Data quality metrics extracted from 7aqb.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 7AQB 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
SLS BEAMLINE X10SA
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X10SA
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2006-07-12
Detector
_diffrn_detector.type
MARMOSAIC 225 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9791
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.4)
Phasing
_software.classification
PHASER
Refinement
_software.classification
REFMAC (5.8.0267)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 43 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
83.317 83.317 181.066 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97910 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 48.880 48.880 2.320
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.250 9.000 2.250
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.156 0.098 2.484
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.164 0.108 2.613
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.050 0.041 0.802
Total number of observations 
_reflns_shell.number_measured_all
 - 5255 28538
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 31175 594 2803
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 10.60 23.80 2.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 99.5 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 10.7 8.8 10.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.857 0.867 0.562

Refinement
PDB entry ID
_entry.id
7AQB
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-10-20
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.9 - 2.250 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2224 / 0.2575
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
1erk