Data quality metrics extracted from 5sa4.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 5SA4 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
DIAMOND BEAMLINE I04-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I04-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2020-07-07
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.91256
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.4; 13/12/18; Phil Evans)
Phasing
_software.classification
REFMAC
Refinement
_software.classification
BUSTER (2.10.3 (18-SEP-2020); Gerard Bricogne; buster-develop@GlobalPhasing.com)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 63
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
150.155 150.155 111.134 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.91256 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 130.070 130.070 2.080
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.050 11.010 2.050
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.197 0.042 2.868
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.208 0.045 3.021
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.066 0.015 0.946
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 877839 6554 43243
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 89441 617 4252
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 6.40 26.40 0.70
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.6 100.0 92.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 9.8 10.6 10.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.995 0.990 0.459

Refinement
PDB entry ID
_entry.id
5SA4
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2021-05-19
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
130.0 - 2.046 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2040 / 0.2252
Structure solution method
_refine.pdbx_method_to_determine_struct
FOURIER SYNTHESIS
Starting model
_refine.pdbx_starting_model
6X1B