Data quality metrics extracted from 6lq3.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 6LQ3 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
SSRF BEAMLINE BL19U1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL19U1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2019-10-10
Detector
_diffrn_detector.type
DECTRIS PILATUS3 S 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9785
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
FFT
Refinement
_software.classification
PHENIX (1.14_3260)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
98.009 206.376 73.953 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97850 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 19.946 19.946 2.560
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 11.180 2.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.161 0.044 0.595
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.168 0.046 0.617
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 703464 6953 53064
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 52711 562 3859
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 15.49 43.74 4.74
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.7 79.7 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 13.3 12.4 13.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.997 0.999 0.943

Refinement
PDB entry ID
_entry.id
6LQ3
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-01-12
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.9 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1668 / 0.2097
Structure solution method
_refine.pdbx_method_to_determine_struct
FOURIER SYNTHESIS