| 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 | 2019-01-08 |
Detector _diffrn_detector.type | MAR scanner 345 mm plate |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.542 |
| Software | |
Data reduction _software.classification | HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Phasing _software.classification | PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | REFMAC (5.8.0238; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 113.620 122.420 140.063 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54200 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 30.000 | 2.490 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.450 | 6.630 | 2.450 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.053 | 0.020 | 0.890 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.057 | 0.022 | 0.958 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.021 | 0.009 | 0.352 |
Total number of observations _reflns.pdbx_number_measured_all | 267001 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 36210 | 1939 | 1791 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 14.30 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.4 | 7.0 | 7.3 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.779 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6OMR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-04-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.8 - 2.450 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1820 / 0.2506 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6OMP |