Data quality metrics extracted from 7a3d.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 7A3D 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
ALBA BEAMLINE XALOC
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALBA
Beamline
_diffrn_source.pdbx_synchrotron_beamline
XALOC
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-12-05
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9793
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.4)
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (dev-3951)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 65
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
47.232 47.232 126.413 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97930 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 19.460 19.460 2.270
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.200 8.800 2.200
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.075 0.062 0.748
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.089 0.075 0.908
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.047 0.040 0.505
Total number of observations 
_reflns_shell.number_measured_all
 - 376 1586
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 7852 122 544
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 8.30 20.40 1.20
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.3 88.4 70.5
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.3 3.1 2.9
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.987 0.995 0.622

Refinement
PDB entry ID
_entry.id
7A3D
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-08-18
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.5 - 2.200 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2096 / 0.2208
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
4JZ3