| 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 | RIGAKU RUH3R |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2016-02-15 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (dev_1839) |
| 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} | 42.215 41.284 71.873 90.0 104.2 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.000 | 20.000 | 1.580 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.550 | 4.200 | 1.550 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.045 | 0.037 | 0.563 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.051 | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.025 | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 131481 | - | - |
Total number unique _reflns.number_obs | 33928 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 13.40 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.3 | 99.7 | 94.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.9 | 4.3 | 3.6 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.828 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5SZ1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-08-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.9 - 1.550 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1568 / 0.1854 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3ks3 |