Data quality metrics extracted from 6otj.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 6OTJ 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 21-ID-F
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
21-ID-F
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2018-07-05
Detector
_diffrn_detector.type
RAYONIX MX-300
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97872
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
MoRDa
Refinement
_software.classification
PHENIX (1.15.2_3472)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 43 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
121.73 121.73 301.81 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97872 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 47.879 47.879 2.920
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.850 12.750 2.850
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.069 0.022 0.581
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.078 0.026 0.669
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 219900 2279 16340
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 52573 592 3919
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 15.99 49.73 2.41
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.5 81.4 99.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.2 3.9 4.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.999 0.885

Refinement
PDB entry ID
_entry.id
6OTJ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-05-03
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
47.9 - 2.850 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1962 / 0.2265
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
4OUD