| 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 MICROMAX-007 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2016-12-19 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data collection _software.classification | CrystalClear |
Data reduction _software.classification | d*TREK |
Data scaling _software.classification | d*TREK (9.9.9.8 W9DSSI) |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.11.1_2575) |
| 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} | 72.672 52.470 50.929 90.00 132.85 90.00 |
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 | 37.340 | 37.340 | 1.770 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.710 | 3.680 | 1.710 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.061 | 0.034 | 0.214 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.070 | 0.039 | 0.259 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 62136 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 15047 | 1566 | 1299 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.90 | 48.60 | 3.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.5 | 99.4 | 85.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.1 | 4.2 | 3.1 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6A3K |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-06-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 21.3 - 1.710 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1657 / 0.1981 |
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 |