Data quality metrics extracted from 6sis.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 6SIS 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
DIAMOND BEAMLINE I04
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I04
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-03-10
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M-F
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9750
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.1)
Phasing
_software.classification
PHASER
Refinement
_software.classification
REFMAC (5.8.0230)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 32
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
99.459 99.459 148.426 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97500 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 49.730 49.730 3.830
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 3.500 8.570 3.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.160 0.041 0.694
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.194 0.051 0.849
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.109 0.028 0.480
Total number of observations 
_reflns_shell.number_measured_all
 - 3494 11242
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 19211 1319 4396
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 4.50 14.30 1.00
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 92.6 92.4 88.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.6 2.6 2.6
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.984 0.994 0.543

Refinement
PDB entry ID
_entry.id
6SIS
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-08-10
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
49.7 - 3.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2195 / 0.2468
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
5T35