Data quality metrics extracted from 9e6u.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 9E6U 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 24-ID-C
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
24-ID-C
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-02-17
Detector
_diffrn_detector.type
DECTRIS PILATUS3 S 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.979100
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
PHENIX
Refinement
_software.classification
PHENIX (1.12_2829)
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}
60.705 93.902 105.218 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97910 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 70.059 70.059 2.640
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.488 7.450 2.488
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.055 0.027 0.670
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.068 0.033 0.829
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_obs
 - 3860 16687
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 21399 1446 6159
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 11.16 33.00 1.44
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.4 94.9 92.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.7 2.7 2.7
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.998 0.736

Refinement
PDB entry ID
_entry.id
9E6U
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2024-10-31
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
70.1 - 2.488 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1965 / 0.2750
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
PDB entry 2A8J