Data quality metrics extracted from 8puk.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 8PUK 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 I23
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I23
Temperature [K]
_diffrn.ambient_temp
45
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2022-04-25
Detector
_diffrn_detector.type
DECTRIS PILATUS 12M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
2.75
Software
Data collection
_software.classification
MxCuBE
Data reduction #1
_software.classification
XDS
Data reduction #2
_software.classification
xia2
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
MOLREP
Model building
_software.classification
Coot
Refinement
_software.classification
REFMAC (5.8.0405)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 3 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
148.167 148.167 45.295 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.967702.75000 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 74.193 2.800
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.670 2.670
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.129 1.725
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.149 1.995
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.075 0.986
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 16178 2088
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 10.10 0.90
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.8 97.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.1 13.1
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.995 0.384

Refinement
PDB entry ID
_entry.id
8PUK
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-07-17
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
74.2 - 2.671 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2422 / 0.2825
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
WARNING: no starting model (for MR) given