Data quality metrics extracted from 6kkv.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 6KKV 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
RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
RRCAT INDUS-2
Beamline
_diffrn_source.pdbx_synchrotron_beamline
PX-BL21
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
IMAGE PLATE
Collection date
_diffrn_detector.pdbx_collection_date
2019-01-24
Detector
_diffrn_detector.type
MAR scanner 345 mm plate
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9795
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.3)
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.14_3260)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 61 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
95.402 95.402 201.281 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97950 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 47.700 47.700 2.670
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.560 8.870 2.560
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.134 0.032 0.993
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.140 0.034 1.038
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.041 0.011 0.299
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 209155 4813 25623
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 18263 536 2165
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 17.70 46.50 2.90
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 98.6 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 11.5 9.0 11.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.999 0.851

Refinement
PDB entry ID
_entry.id
6KKV
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-07-27
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
43.1 - 2.560 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2318 / 0.2778
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
1ZAU