| 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 | EMBL/DESY, HAMBURG BEAMLINE X12 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | EMBL/DESY, HAMBURG |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X12 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-07-15 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.82653 |
| Software | |
Data collection _software.classification | MAR345dtb |
Data processing _software.classification | XSCALE (Wolfgang Kabsch) |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.6.4_486; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 22.83 68.57 24.18 90.00 100.94 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.82653 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 30.000 | 0.980 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 0.960 | 4.290 | 0.960 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.056 | 0.032 | 0.397 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.037 | 0.468 |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 2327 | 11120 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 44303 | 507 | 3260 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.38 | 35.90 | 4.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 98.3 | 100.0 |
Multiplicity _reflns.pdbx_redundancy | 4.0 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3PUC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-12-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.5 - 0.960 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1155 / 0.1354 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 3KNB |