Data quality metrics extracted from 2qk1.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 2QK1 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
ALS BEAMLINE 8.3.1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
8.3.1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2005-03-13
Detector
_diffrn_detector.type
ADSC QUANTUM 210
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97959, 0.97972, 1.01627, 1.12714
Software
Data collection
_software.classification
Blu-Ice
Data reduction
_software.classification
DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data scaling
_software.classification
SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Phasing
_software.classification
CNS (Axel T. Brunger; axel.brunger@yale.edu)
Refinement
_software.classification
CNS (Axel T. Brunger; axel.brunger@yale.edu)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
28.441 80.649 97.919 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979590.979721.016271.12714 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 1.760
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.700 1.700
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.040 0.097
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 25288 2381
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 25.40 9.40
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.0 94.6
  Multiplicity - -
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
2QK1
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2007-07-10
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
41.9 - 1.700 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1730 / 0.1960
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD