Data quality metrics extracted from 1sny.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 1SNY 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
BESSY BEAMLINE 14.2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
BESSY
Beamline
_diffrn_source.pdbx_synchrotron_beamline
14.2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
IMAGE PLATE
Collection date
_diffrn_detector.pdbx_collection_date
2003-05-22
Detector
_diffrn_detector.type
MAR scanner 345 mm plate
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.980163, 0.979944, 0.932328
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
SHELXD
Model building
_software.classification
SHELXE
Refinement #1
_software.classification
CNS (1.0)
Refinement #2
_software.classification
SHELXL
General information
Spacegroup name
_symmetry.space_group_name_H-M
I 2 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
71.7 73.9 92.3 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.980160.979940.93233 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 28.840 1.860
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.750 1.750
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.073 0.498
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 24381 24381
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 22.70 3.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.5 98.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.3 7.3
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1SNY
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2004-03-12
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
28.8 - 1.750 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2470 / 0.2840
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD