Data quality metrics extracted from 6f1s.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 6F1S 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
PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
PETRA III, EMBL c/o DESY
Beamline
_diffrn_source.pdbx_synchrotron_beamline
P14 (MX2)
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2015-07-09
Detector
_diffrn_detector.type
PSI PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9802, 0.9803, 0.9779
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
SCALA (3.3.20)
Phasing
_software.classification
SHELXDE
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}
75.704 75.704 95.044 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.980200.980300.97790 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 53.967 53.967 2.530
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.400 7.590 2.400
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs
 0.066 0.038 0.258
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.082 0.053 0.270
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.013 0.009 0.045
Total number of observations 
_reflns.pdbx_number_measured_all
 245242 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 6654 269 874
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 51.30 13.70 2.60
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.6 99.5 91.5
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 36.9 28.9 35.1
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
6F1S
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2017-11-23
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
38.5 - 2.400 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1719 / 0.2147
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD