Data quality metrics extracted from 5qyt.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 5QYT 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
MAX IV BEAMLINE BioMAX
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
MAX IV
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BioMAX
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2019-06-22
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.827
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE (Wolfgang Kabsch)
Phasing
_software.classification
REFMAC (5.8.0238; Garib N. Murshudov; garib@ysbl.york.ac.uk)
Refinement #1
_software.classification
REFMAC (5.8.0238; Garib N. Murshudov; garib@ysbl.york.ac.uk)
Refinement #2
_software.classification
PHENIX (1.16.3549)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 1 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
88.149 81.802 93.806 90.00 108.78 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.82700 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 44.470 50.000 1.610
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.520 4.550 1.520
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.063 0.045 2.980
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.068 0.049 3.213
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 643549 25112 97465
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 87934 3728 15532
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 11.38 40.00 0.27
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.3 1.0 0.9
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.9 6.7 6.3
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.997 0.330

Refinement
PDB entry ID
_entry.id
5QYT
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-02-12
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
44.5 - 1.520 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2412 / 0.2425
Structure solution method
_refine.pdbx_method_to_determine_struct
FOURIER SYNTHESIS