| 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 | 2017-07-09 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.976 |
| Software | |
Data reduction _software.classification | MOSFLM (Andrew G.W. Leslie; andrew@mrc-lmb.cam.ac.uk) |
Data scaling _software.classification | Aimless (Phil Evans) |
Phasing _software.classification | PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (dev_2722) |
| 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} | 140.563 54.620 138.180 90.0 99.9 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97600 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 68.100 | 6.000 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 5.800 | 5.800 |
Rmerge _reflns.pdbx_Rsym_value | 0.320 | - |
| Rmeas | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.118 | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 2987 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 5.10 | 1.80 |
Completeness [%] _reflns.percent_possible_obs | 99.8 | - |
Multiplicity _reflns.pdbx_redundancy | 15.2 | - |
CC(1/2) _reflns.pdbx_CC_half | 0.997 | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6F39 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-11-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 68.1 - 5.801 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.3081 / 0.3379 |
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 |