| 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 I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-07-14 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97625 |
| Software | |
Data reduction _software.classification | XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | Aimless (0.5.32; 29/03/17; Phil Evans) |
Phasing _software.classification | PHASER (2.8.2; Thu Apr 26 12:23:51 2018 (svn 8338) (git 7364, 1318674... ); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | REFMAC (5.8.0222; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 118.109 168.621 48.926 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97625 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.540 | 29.530 | 2.290 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.240 | 10.000 | 2.240 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.218 | 0.085 | 1.066 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.237 | 0.094 | 1.166 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.092 | 0.039 | 0.462 |
Total number of observations _reflns_shell.number_measured_all | - | 3529 | 15526 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 47512 | 607 | 2730 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 8.30 | 20.60 | 1.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.3 | 95.8 | 78.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.9 | 5.8 | 5.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.988 | 0.994 | 0.382 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6SS8 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-09-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.5 - 2.240 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2279 / 0.2772 |
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 |