| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
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 | 2007-07-05 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97920 |
| Software | |
Data collection _software.classification | SBC-Collect |
Data reduction #1 _software.classification | DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Data reduction #2 _software.classification | HKL-3000 |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Phasing #1 _software.classification | SHELXD |
Phasing #2 _software.classification | MLPHARE |
Phasing #3 _software.classification | DM |
Phasing #4 _software.classification | SOLVE |
Phasing #5 _software.classification | RESOLVE |
Phasing #6 _software.classification | HKL-3000 |
Refinement _software.classification | REFMAC (Murshudov, G.N.; ccp4@dl.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 174.781 49.506 110.190 90.00 106.28 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97920 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 37.200 | 2.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.087 | 0.506 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 51323 | 2106 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.50 | 2.05 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 83.0 | 47.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.7 | 4.6 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3CNG |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2008-03-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.2 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1810 / 0.2330 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |