Data quality metrics extracted from 2h0d.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 2H0D 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
NSLS BEAMLINE X25
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NSLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X25
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2005-07-16
Detector
_diffrn_detector.type
ADSC QUANTUM 315
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.2821, 1.2826, 1.25
Software
Data reduction #1
_software.classification
DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data reduction #2
_software.classification
MADNESS
Data scaling
_software.classification
SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Phasing
_software.classification
SOLVE (2.08; 14-Sept-2004; Tom Terwilliger; terwilliger@LANL.gov)
Refinement
_software.classification
REFMAC (5.2.0005; Murshudov, G.N.; ccp4@dl.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 63
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
120.514 120.514 27.209 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.282101.282601.25000 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 2.590
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 2.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.066 0.258
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 8143 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 15.90 -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.1 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.7 3.7
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
2H0D
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2006-05-14
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
104.3 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2097 / 0.2442
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD