Data quality metrics extracted from 5u4s.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 5U4S 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
ROTATING ANODE
Source details
_diffrn_source.type
RIGAKU FR-E+ SUPERBRIGHT
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
21-ID-G
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2016-11-29
Detector
_diffrn_detector.type
RIGAKU SATURN 944+
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.5418
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
PHASER
Model building #1
_software.classification
ARP
Model building #2
_software.classification
Coot
Refinement
_software.classification
PHENIX (dev_2608)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
39.27 75.66 146.01 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.978561.54180 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 1.440
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.400 6.260 1.400
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.072 0.051 0.542
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs
 86241 - -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 13.91 28.66 2.12
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.5 98.4 94.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 5.7 5.2 3.6
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.996 0.753

Refinement
PDB entry ID
_entry.id
5U4S
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2016-12-06
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
50.0 - 1.400 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1482 / 0.1662
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD