| 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 HF |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-03-14 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 R 200K-A |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54187 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | SCALA (3.3.22) |
Phasing _software.classification | MOLREP |
Model building _software.classification | Coot |
Refinement _software.classification | REFMAC (5.8.0232) |
| 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} | 42.35 41.46 71.95 90.00 104.26 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54187 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.544 | 30.544 | 1.580 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.500 | 4.740 | 1.500 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.020 | 0.018 | 0.090 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.026 | 0.022 | 0.117 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.012 | 0.009 | 0.077 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 118238 | 7560 | 9844 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 38381 | 1293 | 5256 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 29.60 | 30.70 | 8.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.5 | 99.1 | 93.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.1 | 5.8 | 1.9 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6ROF |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-05-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 21.2 - 1.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1546 / 0.1916 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4HT0 |