Data quality metrics extracted from 7n8c.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 7N8C 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
293
Detector technology
_diffrn_detector.detector
AREA DETECTOR
Collection date
_diffrn_detector.pdbx_collection_date
2021-03-03
Detector
_diffrn_detector.type
ORNL ANGER CAMERA
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
2.00-4.16
Software
Data reduction #1
_software.classification
CrysalisPro
Data reduction #2
_software.classification
Mantid
Data scaling #1
_software.classification
CrysalisPro
Data scaling #2
_software.classification
LAUENORM
Phasing #1
_software.classification
PHASER
Phasing #2
_software.classification
nCNS
Refinement
_software.classification
nCNS (1.0.0)
General information
Spacegroup name
_symmetry.space_group_name_H-M
I 1 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
55.314 81.301 88.578 90.00 96.46 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
1.540002.000004.16000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 59.720 2.590 2.270
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.200 2.500 2.200
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.107 0.283 0.602
  Rmeas - - -
Rpim 
_reflns.pdbx_Rpim_I_all
 0.055 - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 19108 1176 1884
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 11.40 5.80 1.60
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.3 88.4 94.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.7 5.6 4.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.992 - 0.686

Refinement
PDB entry ID
_entry.id
7N8C
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2021-06-14
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
12.9 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1870 / 0.2110
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
7LTJ