Data quality metrics extracted from 6nd7.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 6ND7 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
APS BEAMLINE 23-ID-B
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
23-ID-B
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-02-07
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.033, 1.319
Software
Data reduction
_software.classification
XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de)
Data scaling
_software.classification
XSCALE (Wolfgang Kabsch)
Phasing
_software.classification
SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Refinement
_software.classification
PHENIX (1.14_3260)
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}
58.498 80.991 139.955 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.033001.31900 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 47.422 47.422 1.290
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.250 5.600 1.250
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.052 0.038 1.772
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.068 0.050 2.442
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all
 609294 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 292990 3826 6743
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 7.93 21.39 0.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 82.9 96.5 25.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.1 2.2 1.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.996 - 0.227

Refinement
PDB entry ID
_entry.id
6ND7
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2018-12-13
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
47.4 - 1.360 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1161 / 0.1468
Structure solution method
_refine.pdbx_method_to_determine_struct
SIRAS