Data quality metrics extracted from 6pxs.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 6PXS 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
ALS BEAMLINE 5.0.1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
5.0.1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2017-10-08
Detector
_diffrn_detector.type
PSI PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.15.2_3472)
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}
113.457 113.457 266.119 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.00000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 2.850
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.800 7.590 2.800
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.479 0.055 5.985
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.499 0.057 6.834
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.137 0.016 3.199
Total number of observations 
_reflns.pdbx_number_measured_all
 548682 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 43608 2434 2066
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 2.70 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.8 100.0 96.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 12.6 13.2 4.0
CC(1/2) 
_reflns_shell.pdbx_CC_half
 - 0.999 0.044

Refinement
PDB entry ID
_entry.id
6PXS
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-07-26
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
49.8 - 2.836 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2175 / 0.2494
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
1RYI