Data quality metrics extracted from 7t5e.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 7T5E at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Method
_exptl.method
NEUTRON DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
LAUE
Source type
_diffrn_source.source
SPALLATION SOURCE
Source details
_diffrn_source.type
ORNL Spallation Neutron Source BEAMLINE MANDI
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ORNL Spallation Neutron Source
Beamline
_diffrn_source.pdbx_synchrotron_beamline
MANDI
Temperature [K]
_diffrn.ambient_temp
295
Detector technology
_diffrn_detector.detector
DIFFRACTOMETER
Collection date
_diffrn_detector.pdbx_collection_date
2018-07-17
Detector
_diffrn_detector.type
ORNL ANGER CAMERA
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
2-4
Software
Data reduction
_software.classification
CrysalisPro
Data scaling #1
_software.classification
Aimless
Data scaling #2
_software.classification
LaueView
Phasing
_software.classification
PHASER
Model building
_software.classification
Coot (0.8.9.2)
Refinement
_software.classification
PHENIX (1.14_3260)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1 21 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
68.296 42.269 70.413 90.00 98.47 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
1.540002.000004.00000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 12.650 2.220 1.900
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.900 2.140 1.900
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.115 0.328 0.299
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.126 0.382 0.344
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 30950 1655 2859
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 15.24 3.02 4.40
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.6 74.8 91.8
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.1 3.3 4.1
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.991 0.363 0.880

Refinement
PDB entry ID
_entry.id
7T5E
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2021-12-11
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
14.6 - 2.144 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1444 / 0.2137
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
5TKH