| 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 | 2013-12-20 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9790, 0.97999, 0.9250 |
| Software | |
Data collection _software.classification | ADSC (Quantum) |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA |
Phasing _software.classification | SOLVE |
Refinement _software.classification | CNS (Axel T. Brunger; axel.brunger@yale.edu) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 76.35 103.30 137.14 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.979000.979990.92500 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 82.500 |
High resolution limit [Å] _reflns.d_resolution_high | 2.520 |
Rmerge _reflns.pdbx_Rsym_value | 0.041 |
| Rmeas | - |
| Rpim | - |
| Total number of observations | - |
Total number unique _reflns.number_obs | 17350 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 18.40 |
Completeness [%] _reflns.percent_possible_obs | 98.0 |
Multiplicity _reflns.pdbx_redundancy | 2.4 |
| CC(1/2) | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4R4E |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-08-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 82.5 - 2.570 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2543 / 0.2746 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |
Starting model _refine.pdbx_starting_model | Same crystal form but selenomet substituted. This starting model was used for final refinement with the 2.52 A native data |