Data quality metrics extracted from 6zii.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 6ZII 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 I24
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I24
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-03-05
Detector
_diffrn_detector.type
DECTRIS PILATUS3 S 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.96862
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.2.8)
Phasing
_software.classification
PHASER
Refinement
_software.classification
REFMAC (5.8.0258)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1 21 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
38.144 64.400 47.131 90.00 100.14 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.96862 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 28.710 28.710 2.620
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 8.290 2.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.073 0.059 0.243
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.079 0.064 0.273
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.031 0.025 0.120
Total number of observations 
_reflns_shell.number_measured_all
 - 1400 4022
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 7616 223 839
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 16.10 30.70 6.50
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.0 97.8 81.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.4 6.3 4.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.997 0.998 0.949

Refinement
PDB entry ID
_entry.id
6ZII
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-06-26
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
28.7 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2220 / 0.2777
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
5O8Z