Data quality metrics extracted from 3h20.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 3H20 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
ESRF BEAMLINE ID14-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID14-2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2005-11-26
Detector
_diffrn_detector.type
ADSC QUANTUM 4
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.2557, 1.0442, 1.1406, 1.1402
Software
Data collection
_software.classification
ADSC (Quantum)
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE (Wolfgang Kabsch)
Phasing
_software.classification
SHELX
Refinement
_software.classification
REFMAC (Murshudov, G.N.; ccp4@dl.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 43 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
91.74 91.74 83.48 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.931001.255701.044201.140601.14020 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 2.036
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.980 1.985
  Rmerge - -
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 24774 -
  <I/σ(I)> - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.8 100.0
  Multiplicity - -
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3H20
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2009-04-14
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.6 - 1.990 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1950 / 0.2320
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD