| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | FREE ELECTRON LASER |
Source details _diffrn_source.type | SLAC LCLS BEAMLINE MFX |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SLAC LCLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MFX |
Temperature [K] _diffrn.ambient_temp | 293 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2016-07-14 |
Detector _diffrn_detector.type | RAYONIX MX170-HS |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.3051 |
| Software | |
Data reduction _software.classification | cctbx.xfel |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (dev_2481) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 117.87 223.14 310.71 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.30510 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 44.280 | 44.280 | 2.289 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.250 | 6.107 | 2.250 |
| Rmerge | - | - | - |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 385545 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 19.83 | 120.76 | 2.04 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.7 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 158.5 | 649.0 | 10.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.974 | 0.980 | 0.018 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5TIS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-10-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.3 - 2.250 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1932 / 0.2309 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5KAI |