Data quality metrics extracted from 1i4s.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 1I4S 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 X9B
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NSLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X9B
Temperature [K]
_diffrn.ambient_temp
100.0
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2000-06-03
Detector
_diffrn_detector.type
ADSC QUANTUM 4
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.98789, 1.01000, 1.03473, 1.04008
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
SHARP
Refinement
_software.classification
SHELXL-97
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}
46.157 51.188 123.468 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.987891.010001.034731.04008 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 40.000 2.230
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.150 2.150
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.038 0.370
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 16542 1621
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 23.38 3.26
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.5 99.9
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.2 4.0
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1I4S
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2001-02-22
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
30.0 - 2.150 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2119 / 0.2750
Structure solution method
_refine.pdbx_method_to_determine_struct
MIR
Starting model
_refine.pdbx_starting_model
NONE