Data quality metrics extracted from 6xr0.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 6XR0 at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
  The method used in the experiment.
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
  SINGLE WAVELENGTH, LAUE, or MAD.
Source type
_diffrn_source.source
SYNCHROTRON
  The general class of the radiation source.
Source details
_diffrn_source.type
APS BEAMLINE 17-BM
  The make, model or name of the source of radiation.
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
  Synchrotron site.
Beamline
_diffrn_source.pdbx_synchrotron_beamline
17-BM
  Synchrotron beamline.
Temperature [K]
_diffrn.ambient_temp
297
  The mean temperature in kelvins at which the intensities were
  measured.
Detector technology
_diffrn_detector.detector
PIXEL
  The general class of the radiation detector.
Collection date
_diffrn_detector.pdbx_collection_date
2018-07-20
  The date of data collection.
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
  The make, model or name of the detector device used.
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0
  Comma separated list of wavelengths or wavelength range.
Software
Data reduction
_software.classification
XDS
  The classification of the program according to its
  major function.
Data scaling
_software.classification
Aimless
  The classification of the program according to its
  major function.
Phasing
_software.classification
PHASER
  The classification of the program according to its
  major function.
Refinement
_software.classification
BUSTER (2.11.7 (19-MAR-2020))
  The classification of the program according to its
  major function.
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1 21 1
  Hermann-Mauguin space-group symbol. Note that the
  Hermann-Mauguin symbol does not necessarily contain complete
  information about the symmetry and the space-group origin. If
  used, always supply the FULL symbol from International Tables
  for Crystallography Vol. A (2002) and indicate the origin and
  the setting if it is not implicit. If there is any doubt that
  the equivalent positions can be uniquely deduced from this
  symbol, specify the _symmetry_equiv.pos_as_xyz or
  _symmetry.space_group_name_Hall data items as well. Leave
  spaces between symbols referring to
  different axes.
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
57.829
  Unit-cell length a corresponding to the structure reported in
  angstroms.
136.910
  Unit-cell length b corresponding to the structure reported in
  angstroms.
111.135
  Unit-cell length c corresponding to the structure reported in
  angstroms.
90.00
  Unit-cell angle alpha of the reported structure in degrees.
91.46
  Unit-cell angle beta of the reported structure in degrees.
90.00
  Unit-cell angle gamma of the reported structure in degrees.
Wavelength
_diffrn_radiation_wavelength.wavelength
1.00000
  The radiation wavelength in angstroms.
 Å

Data quality metricsOverall
Low resolution limit [Å]
_reflns.d_resolution_low
111.100
  The largest value in angstroms for the interplanar spacings
  for the reflection data. This is called the lowest resolution.
High resolution limit [Å]
_reflns.d_resolution_high
3.060
  The smallest value in angstroms for the interplanar spacings
  for the reflection data. This is called the highest resolution.
  Rmerge -
  Rmeas -
Rpim
_reflns.pdbx_Rpim_I_all
0.084
  The precision-indicating merging R factor value Rpim,
  for merging all intensities in this data set.
  
  sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
  Rpim = --------------------------------------------------
  sum~i~ ( sum~j~ I~j~ )
  
  I~j~ = the intensity of the jth observation of reflection i
  <I~i~> = the mean of the intensities of all observations
  of reflection i
  N~i~ = the redundancy (the number of times reflection i
  has been measured).
  
  sum~i~ is taken over all reflections
  sum~j~ is taken over all observations of each reflection.
  
  Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
  Biol. 4, 269-275.
  Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
  30, 203-205.
  Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
  Total number of observations -
Total number unique
_reflns.number_obs
32506
  The number of reflections in the REFLN list (not the DIFFRN_REFLN
  list) classified as observed (see _reflns.observed_criterion).
  This number may contain Friedel-equivalent reflections according
  to the nature of the structure and the procedures used.
<I/σ(I)>
_reflns.pdbx_netI_over_sigmaI
12.40
  The mean of the ratio of the intensities to their
  standard uncertainties, <I/sigma(I)>.
Completeness [%]
_reflns.percent_possible_obs
99.8
  The percentage of geometrically possible reflections represented
  by reflections that satisfy the resolution limits established
  by _reflns.d_resolution_high and _reflns.d_resolution_low and
  the observation limit established by
  _reflns.observed_criterion.
Multiplicity
_reflns.pdbx_redundancy
6.7
  Overall redundancy for this data set.
  CC(1/2) -

Refinement
PDB entry ID
_entry.id
6XR0
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-07-10
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
111.1 - 3.064 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2021 / 0.2249
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
1B1X