Data quality metrics extracted from 3c9a.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 3C9A 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 23-ID-D
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
23-ID-D
Temperature [K]
_diffrn.ambient_temp
100.0
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2007-04-05
Detector
_diffrn_detector.type
MARMOSAIC 300 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97928, 0.91961, 0.91987, 0.89
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
SHELXCD
Model building
_software.classification
SHELXE
Refinement
_software.classification
REFMAC (5.2.0019)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
49.991 51.275 69.985 84.23 74.82 75.67
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979280.919610.919870.89000 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 1.660
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.600 1.600
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.065 0.355
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 75754 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 11.30 2.64
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 94.6 71.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.7 2.7
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3C9A
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2008-02-15
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
40.8 - 1.600 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1950 / 0.2400
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD