Data quality metrics extracted from 1khi.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 1KHI 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
NSLS BEAMLINE X12C
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NSLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X12C
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2001-04-13
Detector
_diffrn_detector.type
BRANDEIS
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.978797, 0.978441, 0.930
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
SOLVE
Refinement
_software.classification
CNS (1.0)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 65 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
57.427 57.427 196.975 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.978800.978440.93000 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 99.000 1.830
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.780 1.800
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.054 0.159
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 16231 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 -3.00 -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 95.6 85.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.3 2.2
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1KHI
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2001-11-30
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
8.0 - 1.780 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1980 / 0.2390
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD