| 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 | APS BEAMLINE 21-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-07-22 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0781 |
| Software | |
Data reduction _software.classification | DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling _software.classification | HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Phasing _software.classification | PHASER (2.8.2; Mon Feb 5 14:02:29 2018 (svn exported); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (1.13_2998) |
| 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} | 110.193 52.560 88.774 90.00 115.08 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.07810 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.080 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.010 | 4.330 | 2.010 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.117 | 0.060 | 0.648 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.138 | 0.070 | 0.771 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.072 | 0.036 | 0.414 |
Total number of observations _reflns.pdbx_number_measured_all | 99449 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 27613 | 3108 | 2609 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.10 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 90.0 | 98.5 | 86.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.6 | 3.7 | 3.3 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.994 | 0.390 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6DHW |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-05-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.2 - 2.013 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1806 / 0.2113 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3L9Q |