Data quality metrics extracted from 7kkw.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 7KKW at RCSB, PDBe, PDBj

Experiment
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
296
Detector technology
_diffrn_detector.detector
DIFFRACTOMETER
Collection date
_diffrn_detector.pdbx_collection_date
2018-10-30
Detector
_diffrn_detector.type
ORNL ANGER CAMERA
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
2-4
Software
Data reduction
_software.classification
Mantid
Data scaling
_software.classification
LaueView
Phasing
_software.classification
PHENIX
Refinement
_software.classification
PHENIX
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 61 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
81.33 81.33 242.88 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
2.000004.00000 Å

Data quality metricsOverall
Low resolution limit [Å] 
_reflns.d_resolution_low
 14.650
High resolution limit [Å] 
_reflns.d_resolution_high
 2.300
Rmerge 
_reflns.pdbx_Rmerge_I_obs
 0.277
  Rmeas -
Rpim 
_reflns.pdbx_Rpim_I_all
 0.102
  Total number of observations -
Total number unique 
_reflns.number_obs
 21719
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 6.20
Completeness [%] 
_reflns.percent_possible_obs
 98.9
Multiplicity 
_reflns.pdbx_redundancy
 7.2
CC(1/2) 
_reflns.pdbx_CC_half
 0.943

Refinement
PDB entry ID
_entry.id
7KKW
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-10-28
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
14.7 - 2.300 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2493 / 0.3021
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
5VF9