Data quality metrics extracted from 6h48.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 6H48 at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
ALBA BEAMLINE XALOC
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALBA
Beamline
_diffrn_source.pdbx_synchrotron_beamline
XALOC
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2017-06-08
Detector
_diffrn_detector.type
DECTRIS PILATUS3 S 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97926
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
SCALA (3.3.22)
Phasing
_software.classification
SOLVE
Refinement
_software.classification
REFMAC
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 3 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
77.357 77.357 37.318 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97926 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 66.993 38.679 2.320
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.200 6.960 2.200
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs
 0.112 0.067 1.055
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.116 0.069 1.086
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.027 0.017 0.253
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 6522 243 843
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 14.40 7.10 0.70
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.7 99.6 88.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 18.4 16.6 16.7
CC(1/2) 
_reflns.pdbx_CC_half
 0.999 - -

Refinement
PDB entry ID
_entry.id
6H48
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2018-07-20
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
67.0 - 2.200 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2484 / 0.2639
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD