Data quality metrics extracted from 1kk0.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 1KK0 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 ID14-4
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID14-4
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2001-06-01
Detector
_diffrn_detector.type
ADSC QUANTUM 4
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9795, 0.9797, 0.9184
Software
Data reduction
_software.classification
MOSFLM
Data scaling
_software.classification
CCP4 (SCALA)
Phasing
_software.classification
SOLVE
Refinement
_software.classification
CNS (1.0)
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}
50.871 86.416 58.213 90.00 109.75 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979500.979700.91840 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 47.000 2.000
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.950 1.950
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value
 0.040 0.219
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 34217 2281
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 11.40 3.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.9 89.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.5 2.7
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1KK0
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2001-12-06
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
47.0 - 1.950 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2190 / 0.2450
Structure solution method
_refine.pdbx_method_to_determine_struct
MIR+MAD