Data quality metrics extracted from 1unj.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 1UNJ 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
EMBL/DESY, HAMBURG BEAMLINE BW7A
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
EMBL/DESY, HAMBURG
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BW7A
Temperature [K]
_diffrn.ambient_temp
100.0
Collection date
_diffrn_detector.pdbx_collection_date
2002-07-15
Detector
_diffrn_detector.type
MARRESEARCH
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9050,0.9196,0.9204
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
SHELXD
Refinement
_software.classification
SHELXL-97
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 32 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
71.222 71.222 108.400 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.905000.919600.92040 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 20.000 2.600
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 2.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.080 0.480
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 11527 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 6.57 5.27
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.0 93.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 10.2 9.4
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1UNJ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2003-09-10
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
20.0 - 2.500 Å
R
_refine.ls_R_factor_obs
0.2760
WARNING: no Rwork given
Rfree
_refine.ls_R_factor_R_free
0.3163
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD