Data quality metrics extracted from 3tif.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 3TIF at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
ROTATING ANODE
Source details
_diffrn_source.type
RIGAKU
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL7-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2011-06-10
Detector
_diffrn_detector.type
Rigaku ScreenMachine
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.5418
Software
Data collection
_software.classification
ADSC (Quantum)
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (phenix.refine: 1.7.1_743)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
80.649 106.347 117.232 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979601.54180 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 33.400 50.000 1.910
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.799 3.270 1.799
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.pdbx_Rsym_value
 0.055 0.024 0.580
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 46824 7737 7745
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 36.00 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 95.4 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.2 5.2 5.3
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3TIF
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2011-08-20
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
33.4 - 1.800 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2029 / 0.2357
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
PDB ENTRY 1L2T