| 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 | 2019-04-19 |
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} | 181.517 59.427 67.063 90.00 94.64 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 | 90.461 | 38.953 | 1.630 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.550 | 4.900 | 1.550 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.050 | 0.036 | 0.163 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.078 | 0.070 | 0.260 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.039 | 0.035 | 0.154 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 375144 | 13682 | 29292 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 97942 | 3393 | 10887 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.80 | 8.20 | 4.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.0 | 99.8 | 73.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.8 | 4.0 | 2.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6XE3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-06-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.0 - 1.550 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1739 / 0.2357 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4HPJ |