Data quality metrics extracted from 2it1.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 2IT1 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
SPRING-8 BEAMLINE BL26B1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SPring-8
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL26B1
Temperature [K]
_diffrn.ambient_temp
100.0
Detector technology
_diffrn_detector.detector
IMAGE PLATE
Collection date
_diffrn_detector.pdbx_collection_date
2006-04-16
Detector
_diffrn_detector.type
RIGAKU RAXIS V
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.979103, 0.9794, 1.0
Software
Data collection
_software.classification
HKL-2000
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
SOLVE
Refinement
_software.classification
REFMAC (5.2.0019)
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}
49.230 85.319 82.598 90.00 97.16 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
1.000000.979100.97940 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 2.010
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.940 1.940
Rmerge 
_reflns.pdbx_Rmerge_I_obs
 0.046 -
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 46653 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 12.90 -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.0 98.0
Multiplicity 
_reflns.pdbx_redundancy
 6.6 -
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
2IT1
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2006-10-18
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
20.0 - 1.940 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2100 / 0.2500
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD