| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | ENRAF-NONIUS FR591 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-07-20 |
Detector _diffrn_detector.type | BRUKER SMART 6000 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5478 |
| Software | |
Data collection _software.classification | APEX |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0135) |
| 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} | 42.186 41.368 71.727 90.0 104.2 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54780 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 69.540 | 1.520 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.500 | 1.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.054 | 0.438 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 38528 | 1376 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.87 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 90.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.1 | 2.7 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5THI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-09-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 40.0 - 1.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1686 / 0.1959 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3KS3 |