Data quality metrics extracted from 3iuj.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 3IUJ 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
APS BEAMLINE 22-ID
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
22-ID
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2006-04-20
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97177,0.97934,0.97945
Software
Data collection
_software.classification
HKL-2000
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
SHELX
Model building #1
_software.classification
SHELX
Model building #2
_software.classification
ARP
Refinement
_software.classification
CNS (1.2)
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}
62.640 85.131 148.170 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.971770.979340.97945 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 40.000 1.860
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.800 1.800
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value
 0.070 0.409
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 72069 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 18.20 3.90
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.8 93.6
Multiplicity 
_reflns.pdbx_redundancy
 5.3 -
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3IUJ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2009-08-31
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
34.0 - 1.800 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1810 / 0.2180
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD