| 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 | DIAMOND BEAMLINE I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-08-07 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9282 |
| Software | |
Data reduction _software.classification | XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | Aimless (Phil Evans) |
Phasing _software.classification | PHASER (2.5.7; Wed Jan 14 13:55:29 2015; Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | BUSTER |
| 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} | 71.624 107.644 114.683 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92820 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 60.520 | 60.520 | 2.740 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.670 | 11.940 | 2.670 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.092 | 0.039 | 1.780 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.101 | 0.043 | 1.936 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.039 | 0.017 | 0.755 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 83046 | 927 | 6094 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 12793 | 170 | 941 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 11.70 | 38.10 | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 98.5 | 99.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.5 | 5.5 | 6.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.998 | 0.622 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6H3K |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-07-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.3 - 2.480 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2080 / 0.2310 |
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 |