| 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 | NSLS BEAMLINE X29A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X29A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-04-09 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97890 |
| Software | |
Data collection _software.classification | ADSC (Quantum) |
Data reduction _software.classification | HKL-2000 |
Data scaling #1 _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling #2 _software.classification | HKL-2000 |
Phasing _software.classification | SHELXCD |
Model building #1 _software.classification | SHELXE |
Model building #2 _software.classification | Coot |
Refinement _software.classification | REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 43.773 72.716 82.400 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97890 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 30.000 | 1.930 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.900 | 5.150 | 1.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.085 | 0.064 | 0.353 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 21300 | 1179 | 1018 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 13.30 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 99.5 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 14.1 | 12.3 | 14.5 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3NIW |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-06-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1769 / 0.2060 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |