Data quality metrics extracted from 1duh.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 1DUH 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
ELETTRA BEAMLINE 5.2R
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ELETTRA
Beamline
_diffrn_source.pdbx_synchrotron_beamline
5.2R
Temperature [K]
_diffrn.ambient_temp
100.0
Detector technology
_diffrn_detector.detector
IMAGE PLATE
Collection date
_diffrn_detector.pdbx_collection_date
1999-08-01
Detector
_diffrn_detector.type
MARRESEARCH
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0302, 1.3366, 1.3369, 0.9968, 1.3359
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
CNS
Refinement
_software.classification
CNS
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 32 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
69.697 69.697 84.102 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.030201.336601.336900.996801.33590 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 22.500 2.800
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.700 2.700
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.076 0.593
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 12371 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 14.50 2.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.5 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.2 4.1
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1DUH
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2000-01-17
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
22.5 - 2.700 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2300 / 0.2450
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD