Data quality metrics extracted from 3don.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 3DON 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
PHOTON FACTORY BEAMLINE BL-6A
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Photon Factory
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL-6A
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2008-03-07
Detector
_diffrn_detector.type
ADSC QUANTUM 4r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97901, 0.97953, 0.96429
Software
Data collection
_software.classification
CrystalClear
Data reduction
_software.classification
d*TREK
Data scaling
_software.classification
d*TREK (7.1SSI; May 1 2001; Jim W. Pflugrath; Jim.Pflugrath@Rigaku.com)
Phasing
_software.classification
SOLVE
Refinement
_software.classification
REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk)
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}
52.877 54.153 102.724 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.541800.979010.979530.96429 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 47.900 2.180
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.100 2.100
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.100 0.334
  Rmeas - -
  Rpim - -
Total number of observations 
_reflns_shell.number_measured_all
 - 10094
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 17458 1714
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 5.90 2.00
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.9 98.8
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 5.6 5.8
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3DON
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2008-07-05
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
15.0 - 2.100 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1830 / 0.2600
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD