Data quality metrics extracted from 6rwq.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 6RWQ 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
SEALED TUBE
Source details
_diffrn_source.type
Agilent SuperNova
Temperature [K]
_diffrn.ambient_temp
120
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2014-10-16
Detector
_diffrn_detector.type
AGILENT ATLAS CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.54
Software
Data reduction
_software.classification
CrysalisPro
Data scaling
_software.classification
Aimless (0.3.11)
Phasing
_software.classification
PHASER
Refinement
_software.classification
REFMAC (5.8.0230)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 32 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
53.071 53.071 112.126 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.54000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 14.180 14.180 2.110
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.050 8.450 2.050
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.084 0.113 0.215
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.101 0.145 0.288
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.055 0.088 0.190
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 31794 361 2099
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 11972 155 1029
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 6.60 12.80 2.20
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.5 75.6 99.6
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.7 2.3 2.0
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.990 0.895 0.905

Refinement
PDB entry ID
_entry.id
6RWQ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-06-05
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
14.2 - 2.050 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1906 / 0.2553
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
1BSY