Data quality metrics extracted from 3tow.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 3TOW 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
APS BEAMLINE 22-ID
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
22-ID
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2010-11-09
Detector
_diffrn_detector.type
MARMOSAIC 300 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9792, 0.9798, 0.9546
Software
Data collection
_software.classification
MAR345dtb
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
SHELXS
Refinement
_software.classification
PHENIX (phenix.refine: 1.6.4_486)
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}
32.371 52.607 71.388 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.000000.979200.979800.95460 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 29.540 1.360
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.340 1.340
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.079 0.520
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 27812 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 9.90 2.02
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.5 93.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.2 3.2
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3TOW
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2011-09-06
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.5 - 1.340 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1649 / 0.1931
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD