Data quality metrics extracted from 6bbz.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 6BBZ 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
NUCLEAR REACTOR
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
298
Detector technology
_diffrn_detector.detector
DIFFRACTOMETER
Collection date
_diffrn_detector.pdbx_collection_date
2017-07-01
Detector
_diffrn_detector.type
ORNL ANGER CAMERA
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
2.0-4.0
Software
Data collection
_software.classification
HKL-2000
Data reduction
_software.classification
HKL-3000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.11_2567: ???)
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}
50.822 86.169 76.900 90.00 94.55 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
1.541802.000004.00000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 1.970
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.900 4.090 1.900
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.047 0.031 0.401
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.067 0.038 0.511
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.047 0.023 0.313
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 25874 2624 2525
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 17.20 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.2 98.6 97.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 1.7 2.4 2.1
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.997 0.997 0.839

Refinement
PDB entry ID
_entry.id
6BBZ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2017-10-20
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
15.4 - 2.200 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1976 / 0.2199
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
PDB entry 6BC6