Data quality metrics extracted from 6prs.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 6PRS 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
AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Australian Synchrotron
Beamline
_diffrn_source.pdbx_synchrotron_beamline
MX2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-10-25
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9537
Software
Data reduction
_software.classification
XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de)
Data scaling
_software.classification
Aimless (0.7.2; 27/05/18; Phil Evans)
Phasing
_software.classification
PHASER (2.8.2; Mon Feb 05 14:08:17 2018; Randy J. Read; cimr-phaser@lists.cam.ac.uk)
Refinement
_software.classification
PHENIX (Paul D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1 21 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
44.592 51.416 79.365 90.00 92.19 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.95370 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 44.560 44.560 2.450
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.370 8.850 2.370
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.192 0.088 0.750
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.210 0.097 0.834
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.083 0.039 0.357
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 91049 1866 6748
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 14637 306 1310
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 5.80 16.50 1.50
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.3 99.6 84.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.2 6.1 5.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.985 0.961 0.703

Refinement
PDB entry ID
_entry.id
6PRS
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-07-11
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
44.6 - 2.373 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1825 / 0.2219
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
PDB entry 5UVB