| 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 | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2017-01-09 |
Detector _diffrn_detector.type | RIGAKU SATURN 944+ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| Software | |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASER (2.6.0) |
Refinement _software.classification | PHENIX (1.10) |
| 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} | 57.647 78.930 112.694 90.00 93.82 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 3.310 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.198 | 6.890 | 3.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.221 | 0.075 | 0.698 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.243 | 0.082 | 0.764 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.097 | 0.032 | 0.303 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 14721 | 1632 | 1489 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.00 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 88.0 | 94.3 | 90.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.5 | 6.0 | 5.5 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.996 | 0.782 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6XR2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-07-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.9 - 3.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2426 / 0.3292 |
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 |