Data quality metrics extracted from 3d8u.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 3D8U 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 19-ID
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
19-ID
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2007-07-30
Detector
_diffrn_detector.type
ADSC QUANTUM 315
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97945, 0.97959
Software
Data collection
_software.classification
SBC-Collect
Data reduction
_software.classification
HKL-3000
Data scaling
_software.classification
HKL-3000
Phasing #1
_software.classification
SHELXD
Phasing #2
_software.classification
MLPHARE
Phasing #3
_software.classification
DM
Phasing #4
_software.classification
RESOLVE
Phasing #5
_software.classification
HKL-3000
Refinement
_software.classification
REFMAC (5.2.0019)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 31 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
126.264 126.264 83.760 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979450.97959 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 41.300 2.950
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.880 2.880
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.105 0.822
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 17527 993
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 30.20 1.80
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.4 85.8
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 10.4 7.5
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3D8U
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2008-05-23
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
41.3 - 2.880 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2137 / 0.2828
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD