Data quality metrics extracted from 3klk.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 3KLK at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
MAD
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
ESRF BEAMLINE ID29
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID29
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2005-12-17
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97911, 0.97927, 0.97564
Software
Data reduction
_software.classification
MOSFLM
Data scaling
_software.classification
SCALA (3.2.21; 7/4/2006; Phil R. Evans; pre@mrc-lmb.cam.ac.uk)
Phasing #1
_software.classification
SOLVE (Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2
_software.classification
RESOLVE (Thomas C. Terwilliger; terwilliger@lanl.gov)
Refinement
_software.classification
REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk)
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}
58.279 65.949 82.506 73.30 78.46 85.82
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979100.979110.979270.97564 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 77.625 63.120 1.740
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.650 5.220 1.650
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.077 0.041 0.453
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_all
 - 15344 71015
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 133854 4223 19213
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 12.30 14.90 1.50
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.5 95.8 94.8
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.7 3.6 3.7
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3KLK
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2009-11-08
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
20.0 - 1.650 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1650 / 0.1950
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD