Data quality metrics extracted from 4esj.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 4ESJ 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
DIAMOND BEAMLINE I02
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I02
Temperature [K]
_diffrn.ambient_temp
100.0
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2010-12-05
Detector
_diffrn_detector.type
ADSC Q315
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97949,1.2833,1.2835
Software
Data collection
_software.classification
ADSC (Quantum)
Data reduction
_software.classification
XDS
Data scaling
_software.classification
SCALA
Phasing #1
_software.classification
SHELXDE
Phasing #2
_software.classification
DM
Model building #1
_software.classification
DM
Model building #2
_software.classification
ARP/wARP
Refinement #1
_software.classification
REFMAC (5.2.0019)
Refinement #2
_software.classification
CNS
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 1 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
130.518 98.411 83.884 90.00 112.21 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979491.283301.28350 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 20.000 2.100
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.050 2.050
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.028 0.300
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 60190 4429
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 17.50 2.40
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.0 98.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.9 3.0
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
4ESJ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2012-04-23
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
20.0 - 2.050 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1977 / 0.2175
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD