Data quality metrics extracted from 7ba4.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 7BA4 at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
MAD
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
195
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2011-11-24
Detector
_diffrn_detector.type
PSI PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless
Refinement
_software.classification
PHENIX (1.17.1_3660)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 31 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
79.304 79.304 446.668 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 148.889 148.889 2.033
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.999 5.425 1.999
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.158 0.103 0.780
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.162 0.106 0.820
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.037 0.025 0.247
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 2060939 111338 58513
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 112386 6165 5512
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 13.90 24.90 2.90
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 99.9 98.8
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 18.3 18.1 10.6
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.995 0.995 0.775

Refinement
PDB entry ID
_entry.id
7BA4
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-12-15
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
54.5 - 2.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1595 / 0.2052
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
2NMP