| 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 | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2020-08-18 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | xia2 (0.5.902) |
Data scaling _software.classification | SCALA (3.3.22) |
Phasing #1 _software.classification | MOLREP (11.7.02) |
Phasing #2 _software.classification | DM (7.0.078) |
Refinement _software.classification | REFMAC (5.8.0258) |
| 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} | 182.490 59.050 67.245 90.00 95.02 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 | 90.895 | 39.238 | 1.690 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.599 | 5.060 | 1.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.028 | 0.020 | 0.142 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.038 | 0.027 | 0.193 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.023 | 0.017 | 0.120 |
Total number of observations _reflns_shell.number_measured_all | - | 7468 | 25175 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 89582 | 3079 | 11579 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 13.50 | 9.00 | 5.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.4 | 99.3 | 85.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.4 | 2.4 | 2.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7L03 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-12-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.2 - 1.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1705 / 0.2242 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4HT3 |