| 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 | LNLS BEAMLINE D03B-MX1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | LNLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | D03B-MX1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-02-02 |
Detector _diffrn_detector.type | MAR CCD 165 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.47 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data scaling #1 _software.classification | SCALA (Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Data scaling #2 _software.classification | XSCALE |
Phasing _software.classification | PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (1.7_650; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 58.820 66.873 107.345 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.47000 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 20.000 |
High resolution limit [Å] _reflns.d_resolution_high | 2.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.046 |
| Rmeas | - |
| Rpim | - |
| Total number of observations | - |
Total number unique _reflns.number_obs | 9238 |
| <I/σ(I)> | - |
Completeness [%] _reflns.percent_possible_obs | 93.6 |
| Multiplicity | - |
| CC(1/2) | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3SH3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-06-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.4 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2138 / 0.2615 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |