Data quality metrics extracted from 5d91.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 5D91 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
APS BEAMLINE 24-ID-C
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
24-ID-C
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2014-06-09
Detector
_diffrn_detector.type
PSI PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97911
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.3.11)
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
48.632 94.069 103.916 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97911 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 103.920 103.920 2.600
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 9.010 2.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.271 0.081 1.716
  Rmeas - - -
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.063 0.022 0.467
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 320975 7516 21993
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 16926 445 1623
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 9.90 31.90 1.70
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.2 99.9 84.5
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 19.0 16.9 13.6
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.636

Refinement
PDB entry ID
_entry.id
5D91
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2015-08-18
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
15.0 - 2.501 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2039 / 0.2472
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
4o6m