| 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 | 2017-01-10 |
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} | 52.513 85.492 56.078 90.00 103.55 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 | 2.180 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.096 | 4.520 | 2.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.036 | 0.028 | 0.109 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.038 | 0.030 | 0.119 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.014 | 0.011 | 0.048 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 28158 | 2881 | 2708 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 27.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 99.6 | 95.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.3 | 7.5 | 5.9 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.993 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6XR1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-07-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 26.8 - 2.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1701 / 0.2279 |
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 |