| 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 | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2008-03-01 |
Detector _diffrn_detector.type | ADSC QUANTUM 210 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.95 |
| Software | |
Data reduction _software.classification | MOSFLM (Andrew G.W. Leslie; andrew@mrc-lmb.cam.ac.uk) |
Data scaling _software.classification | SCALA (3.3.9; 2008/10/21; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
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} | 78.594 89.558 100.083 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 66.739 | 21.051 | 2.110 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 6.320 | 2.000 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.096 | 0.041 | 0.776 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.045 | 0.871 |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.018 | 0.381 |
Total number of observations _reflns_shell.number_measured_all | - | 10551 | 27080 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 46758 | 1635 | 5520 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.20 | 10.70 | 0.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.7 | 97.2 | 80.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.8 | 6.5 | 4.9 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3OQS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-09-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 21.1 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1969 / 0.2369 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 1IAL |