Data quality metrics extracted from 6pet.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 6PET 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 BL12-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL12-2
Temperature [K]
_diffrn.ambient_temp
93
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2016-06-01
Detector
_diffrn_detector.type
DECTRIS PILATUS3 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97946
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.8.2_1309)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
53.173 58.746 92.934 77.57 74.40 63.09
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97946 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 35.000 35.000 2.240
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.200 5.960 2.200
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.042 0.032 0.237
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.059 0.045 0.335
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.042 0.032 0.237
Total number of observations 
_reflns.pdbx_number_measured_all
 53187 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 32797 2147 627
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 10.20 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 67.7 89.0 25.8
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 1.6 1.9 1.2
CC(1/2) 
_reflns_shell.pdbx_CC_half
 - 0.996 0.838

Refinement
PDB entry ID
_entry.id
6PET
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-06-20
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
32.1 - 2.203 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1732 / 0.2323
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
in house model