Data quality metrics extracted from 6ufu.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 6UFU 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-E
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
24-ID-E
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-12-08
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97918
Software
Data reduction
_software.classification
XDS (20180808)
Data scaling
_software.classification
XSCALE (20180808)
Phasing
_software.classification
SHELXD
Refinement
_software.classification
REFMAC (5.8.0253)
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}
8.70 23.87 27.18 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97918 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 17.940 17.940 1.130
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.100 4.930 1.100
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.054 0.046 0.122
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.056 0.050 0.128
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 2079 43 45
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 29.89 38.66 16.02
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 80.7 97.7 25.6
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 11.1 7.9 12.3
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.995 0.996

Refinement
PDB entry ID
_entry.id
6UFU
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-09-25
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
17.9 - 1.101 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.0656 / 0.0769
Structure solution method
_refine.pdbx_method_to_determine_struct
AB INITIO PHASING