Data quality metrics extracted from 4xin.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 4XIN 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-D
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2014-08-27
Detector
_diffrn_detector.type
RIGAKU SATURN 944+
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.54
Software
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
32.03 37.63 41.96 110.12 95.97 97.08
Wavelength
_diffrn_radiation_wavelength.wavelength
0.976241.54000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 6.710 1.540
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.500 4.740 1.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.037 0.028 0.201
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.046 0.034 0.247
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 79785 1603 5811
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 27430 564 2000
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 17.22 30.55 5.69
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 94.8 95.4 93.9
Multiplicity 
_reflns.pdbx_redundancy
 2.9 - -
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4XIN
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2015-01-07
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
31.4 - 1.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1601 / 0.1946
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD