| 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 | ALS BEAMLINE 8.3.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.3.1 |
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 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.115872 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data processing _software.classification | XSCALE (Wolfgang Kabsch) |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | PHENIX (1.6_289) |
Refinement _software.classification | PHENIX (1.6_289; Paul D. Adams; PDAdams@lbl.gov) |
| 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} | 118.34 76.88 97.76 90.00 116.11 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.11587 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 30.000 | 1.690 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.600 | 5.100 | 1.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.045 | 0.022 | 0.440 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 11555 | 58595 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 102737 | 3103 | 15381 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.42 | 38.80 | 3.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.0 | 93.4 | 98.6 |
Multiplicity _reflns.pdbx_redundancy | 3.9 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3O86 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-08-02 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.6 - 1.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1669 / 0.1930 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 1KE4 |