Data quality metrics extracted from 3itq.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 3ITQ 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
SSRL BEAMLINE BL9-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL9-2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2008-01-04
Detector
_diffrn_detector.type
MARMOSAIC 325 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.912, 0.9793, 0.9795
Software
Data collection
_software.classification
Blu-Ice (Ice)
Data reduction
_software.classification
MOSFLM (Andrew G.W. Leslie; andrew@mrc-lmb.cam.ac.uk)
Data scaling
_software.classification
SCALA (Phil R. Evans; pre@mrc-lmb.cam.ac.uk)
Phasing
_software.classification
SHELXS
Refinement
_software.classification
REFMAC (5.5.0102; Garib N. Murshudov; garib@ysbl.york.ac.uk)
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}
41.383 64.067 98.630 90.00 98.69 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.912000.979300.97950 Å

Data quality metricsOverall
Low resolution limit [Å] 
_reflns.d_resolution_low
 53.380
High resolution limit [Å] 
_reflns.d_resolution_high
 1.400
Rmerge 
_reflns.pdbx_Rmerge_I_obs
 0.050
  Rmeas -
  Rpim -
  Total number of observations -
Total number unique 
_reflns.number_obs
 99692
  <I/σ(I)> -
Completeness [%] 
_reflns.percent_possible_obs
 100.0
Multiplicity 
_reflns.pdbx_redundancy
 3.8
  CC(1/2) -

Refinement
PDB entry ID
_entry.id
3ITQ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2009-08-28
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
32.5 - 1.400 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1954 / 0.2105
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD