Data quality metrics extracted from 7nea.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 7NEA 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
SPRING-8 BEAMLINE BL41XU
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SPring-8
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL41XU
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2019-10-11
Detector
_diffrn_detector.type
DECTRIS PILATUS3 S 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.00
Software
Data reduction
_software.classification
HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data scaling
_software.classification
Aimless (0.7.4; 13/12/18; Phil Evans)
Phasing
_software.classification
MOLREP (Alexei Vaguine; alexei@ysbl.york.ac.uk)
Refinement
_software.classification
REFMAC (5.8.0267; Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
H 3 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
146.497 146.497 143.776 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.00000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 95.130 95.130 1.780
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.750 9.090 1.750
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.045 0.015 0.897
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.055 0.018 1.102
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.030 0.010 0.623
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 166757 1172 8871
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 58749 444 3200
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 11.30 47.90 1.00
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.6 95.2 98.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.8 2.6 2.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.401

Refinement
PDB entry ID
_entry.id
7NEA
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2021-02-03
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
95.1 - 2.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1614 / 0.2007
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
6GKR