Data quality metrics extracted from 3bcy.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 3BCY 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
CHESS BEAMLINE F2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
CHESS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
F2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2007-11-03
Detector
_diffrn_detector.type
ADSC QUANTUM 210
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9642, 0.9790, 0.9794
Software
Data collection
_software.classification
ADSC (Quantum)
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
SHELXS
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 43 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
41.194 41.194 184.403 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.964200.979000.97940 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 1.680
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.610 1.610
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.040 0.109
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 20312 1560
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 73.40 11.50
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 92.4 58.6
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 12.0 3.0
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3BCY
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2007-11-13
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.5 - 1.700 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1960 / 0.2380