Data quality metrics extracted from 5qqh.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 5QQH 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
DIAMOND BEAMLINE I04-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I04-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-08-03
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.91587
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.1; 27/03/18; Phil Evans)
Phasing
_software.classification
REFMAC
Refinement
_software.classification
REFMAC (5.8.0189; Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 65 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
62.659 62.659 342.820 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.91587 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 114.270 114.270 2.140
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.090 9.350 2.090
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.373 0.078 4.132
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.378 0.079 4.209
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.063 0.014 0.778
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 900621 11663 48281
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 25043 404 1740
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 9.50 23.90 1.70
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 100.0 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 36.0 28.9 27.7
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.999 0.619

Refinement
PDB entry ID
_entry.id
5QQH
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-05-03
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
57.1 - 2.090 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1995 / 0.2631
Structure solution method
_refine.pdbx_method_to_determine_struct
FOURIER SYNTHESIS
Starting model
_refine.pdbx_starting_model
5O33