Data quality metrics extracted from 3d5n.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 3D5N 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 X4A
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NSLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X4A
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2008-04-17
Detector
_diffrn_detector.type
ADSC QUANTUM 4
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97904, 0.97922, 0.96786
Software
Data collection
_software.classification
HKL-2000
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing #1
_software.classification
SHELXDE
Phasing #2
_software.classification
RESOLVE
Refinement
_software.classification
CNS (1.1)
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}
88.957 169.234 173.390 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979040.979220.96786 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 2.900
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.800 2.800
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.088 0.986
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 126385 12662
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 26.30 1.85
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.5 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.4 6.8
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3D5N
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2008-05-16
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.5 - 2.800 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2310 / 0.2660
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD