Data quality metrics extracted from 7lir.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 7LIR 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-C
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
24-ID-C
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-03-08
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9791
Software
Data reduction
_software.classification
XDS (20200417)
Data scaling
_software.classification
SCALA (0.7.4)
Phasing
_software.classification
SHELX
Refinement
_software.classification
REFMAC (5.8.0267)
General information
Spacegroup name
_symmetry.space_group_name_H-M
I 41 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
224.339 224.339 114.525 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97910 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 112.420 50.180 2.700
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.600 9.720 2.600
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.205 0.058 8.318
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.209 0.060 8.479
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.040 0.012 1.632
Total number of observations 
_reflns_shell.number_measured_all
 - 22494 122935
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 44990 959 4617
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 14.90 58.50 0.50
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 99.3 99.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 26.9 23.5 26.6
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.425

Refinement
PDB entry ID
_entry.id
7LIR
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2021-01-27
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
50.2 - 2.600 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2233 / 0.2701
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD