| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | ALS BEAMLINE 8.2.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.2.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2016-12-07 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1 |
| Software | |
Data reduction _software.classification | HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling _software.classification | HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Phasing _software.classification | PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (Paul D. Adams; PDAdams@lbl.gov) |
| 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} | 44.816 87.779 88.626 90.00 104.49 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.190 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.150 | 5.830 | 2.150 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.168 | 0.084 | 0.598 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.182 | 0.091 | 0.679 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.069 | 0.036 | 0.316 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 35125 | 1817 | 1759 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.40 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.8 | 99.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.9 | 6.7 | 4.3 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.995 | 0.772 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6DO3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-06-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.4 - 2.165 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1659 / 0.2232 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2VPJ |