Data quality metrics extracted from 1jbe.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 1JBE 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
SYNCHROTRON
Source details
_diffrn_source.type
APS BEAMLINE 14-BM-C
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
14-BM-C
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
1999-08-18
Detector
_diffrn_detector.type
ADSC
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0
Software
Data collection
_software.classification
ADSC
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
CNS
Refinement #1
_software.classification
SHELXL-97
Refinement #2
_software.classification
CNS
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}
45.122 46.652 53.120 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.000001.00000 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 100.000 1.120
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.080 1.080
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.048 0.212
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 42147 3345
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 23.20 3.90
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 86.9 70.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.3 2.1
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1JBE
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2001-06-04
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
100.0 - 1.080 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1214 / 0.1520
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
APO-CHEY (PDB CODE: 3CHY)