Data quality metrics extracted from 6h62.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 6H62 at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
MAD
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
BESSY BEAMLINE 14.1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
BESSY
Beamline
_diffrn_source.pdbx_synchrotron_beamline
14.1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-04-07
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.283345
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XDS
Phasing
_software.classification
AutoSol
Model building
_software.classification
Coot
Refinement
_software.classification
PHENIX (1.13_2998: ???)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
83.704 93.767 117.127 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.282811.28334 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 3.630 2.850
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.680 3.420 2.680
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value
 0.121 0.724 0.663
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 49608 3719 7918
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 13.95 3.70 3.00
Completeness [%] 
_reflns.percent_possible_obs
 99.7 - -
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.0 6.9 7.0
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
6H62
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2018-07-26
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.0 - 2.684 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1868 / 0.2276
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD