Data quality metrics extracted from 6w2i.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 6W2I 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
SSRL BEAMLINE BL9-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL9-2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2020-01-29
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.77
Software
Data collection
_software.classification
Blu-Ice
Data reduction
_software.classification
XDS (Mar 15, 2019)
Data scaling
_software.classification
Aimless (0.7.4)
Phasing #1
_software.classification
HKL2Map (0.4.e-beta)
Phasing #2
_software.classification
AutoSol
Model building #1
_software.classification
PHENIX (1.17.1-3660)
Model building #2
_software.classification
Coot (0.8.9.2 EL)
Refinement
_software.classification
PHENIX (1.17.1-3660)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 43
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
31.164 31.164 40.530 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979501.77000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 31.160 1.968 1.502
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.450 1.900 1.450
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.077 0.091 0.590
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.080 0.093 0.615
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.022 0.019 0.170
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 6875 292 680
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 22.37 29.74 4.34
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.0 96.0 97.8
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 13.4 24.1 12.5
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 1.000 0.999 0.926

Refinement
PDB entry ID
_entry.id
6W2I
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-03-05
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
31.2 - 1.450 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1498 / 0.1830
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD