Data quality metrics extracted from 5ir2.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 5IR2 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 19-ID
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
19-ID
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2014-02-05
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97921
Software
Data reduction
_software.classification
HKL-3000
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
HKL-3000
Refinement
_software.classification
PHENIX
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 63 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
100.240 100.240 129.698 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97921 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 2.120
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.079 5.640 2.080
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.107 0.070 0.982
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.108 - 0.881
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.020 0.014 0.276
Total number of observations 
_reflns.pdbx_number_measured_all
 634423 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 23828 1353 1145
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 10.40 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 99.5 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 26.6 27.4 13.5
CC(1/2) 
_reflns_shell.pdbx_CC_half
 - 0.997 0.927

Refinement
PDB entry ID
_entry.id
5IR2
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2016-03-11
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
41.2 - 2.079 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1420 / 0.1870
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD