Data quality metrics extracted from 1je6.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 1JE6 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 5.0.2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
5.0.2
Temperature [K]
_diffrn.ambient_temp
100.0
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2000-10-05
Detector
_diffrn_detector.type
ADSC QUANTUM 4
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.10, 0.97953, 0.9793, 0.9567
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
CNS
Refinement
_software.classification
CNS
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 4 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
81.7 81.7 86.6 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.100000.979530.979300.95670 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 2.590
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
 0.620 0.353
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 10656 1037
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 49.90 6.80
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.6 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 10.1 6.0
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1JE6
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2001-06-15
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
20.0 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2546 / 0.2976
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD