Data quality metrics extracted from 6oec.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 6OEC 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 19-ID
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
19-ID
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2016-08-13
Detector
_diffrn_detector.type
DECTRIS PILATUS3 X 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97962
Software
Data reduction
_software.classification
HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data scaling
_software.classification
HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com)
Phasing
_software.classification
PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk)
Refinement
_software.classification
PHENIX (1.14_3260)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
133.197 169.723 122.028 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97962 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 2.590
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 5.380 2.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.094 0.063 0.261
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.101 0.067 0.307
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.034 0.021 0.156
Total number of observations 
_reflns.pdbx_number_measured_all
 527628 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 88519 9641 8157
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 5.30 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 94.3 98.1 88.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.0 9.1 2.9
CC(1/2) 
_reflns_shell.pdbx_CC_half
 - 0.998 0.636

Refinement
PDB entry ID
_entry.id
6OEC
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-03-27
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.1 - 2.514 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1949 / 0.2493
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
3H5I