Data quality metrics extracted from 6o9b.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 6O9B 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
NSLS-II BEAMLINE 17-ID-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NSLS-II
Beamline
_diffrn_source.pdbx_synchrotron_beamline
17-ID-2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2017-06-23
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.979
Software
Data reduction
_software.classification
XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de)
Data scaling
_software.classification
Aimless (0.5.21; 10/12/15; Phil Evans)
Phasing
_software.classification
MOLREP (Alexei Vaguine; alexei@ysbl.york.ac.uk)
Refinement
_software.classification
REFMAC
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 6 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
152.770 152.770 84.835 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97900 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 28.870 28.870 2.260
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.200 9.060 2.200
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.164 0.052 1.081
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.172 0.055 1.138
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.052 0.017 0.348
Total number of observations 
_reflns.pdbx_number_measured_all
 313372 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 29999 501 2345
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 9.70 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.2 96.7 91.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 10.4 9.3 9.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.996 0.998 0.704

Refinement
PDB entry ID
_entry.id
6O9B
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-03-13
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
28.9 - 2.200 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1824 / 0.2268
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
PDB entry 2XPG