Data quality metrics extracted from 6ubl.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 6UBL 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 23-ID-B
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
23-ID-B
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-06-12
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0332
Software
Data reduction
_software.classification
XDS (VERSION Jan 26, 2018 BUILT=20180409)
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
SHELX (2013/2)
Refinement
_software.classification
PHENIX (1.16)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
59.830 116.126 129.877 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.03320 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 34.716 34.716 1.590
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.499 4.460 1.499
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.056 0.029 1.661
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.061 0.031 1.904
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 70922 2932 10132
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 14.13 52.06 0.63
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.6 99.6 87.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.2 6.4 3.9
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.373

Refinement
PDB entry ID
_entry.id
6UBL
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-09-12
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
34.7 - 1.499 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1614 / 0.1851
Structure solution method
_refine.pdbx_method_to_determine_struct
SIRAS