| 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 | 2011-03-16 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97921 |
| Software | |
Data collection _software.classification | ADSC (Quantum) |
Data scaling #1 _software.classification | SCALA (3.3.16; 2010/01/06; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Data scaling #2 _software.classification | XSCALE |
Phasing #1 _software.classification | SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de) |
Phasing #2 _software.classification | SHELXD |
Refinement _software.classification | REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 71.919 71.919 151.698 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97921 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.135 | 48.135 | 1.980 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.880 | 5.950 | 1.880 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.092 | 0.033 | 0.536 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 12496 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 22.10 | 14.50 | 1.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 99.5 | 97.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.9 | 10.6 | 7.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3THG |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-08-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.1 - 1.880 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2160 / 0.2380 |