Data quality metrics extracted from 5i4a.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 5I4A at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
MAD
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
ALS BEAMLINE 8.3.1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
8.3.1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2014-09-24
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.11587,0.97964,0.97197
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.10_2155)
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}
50.883 75.420 102.215 110.87 90.55 90.09
Wavelength
_diffrn_radiation_wavelength.wavelength
1.115870.979640.97197 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 48.330 1.980
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.949 1.949
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.082 1.136
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 100295 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 10.60 1.20
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.7 82.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.9 3.5
CC(1/2) 
_reflns.pdbx_CC_half
 0.998 -

Refinement
PDB entry ID
_entry.id
5I4A
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2016-02-11
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.3 - 1.949 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2157 / 0.2387
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD