| 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 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-07-23 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97934 |
| Software | |
Data reduction _software.classification | MOSFLM (7.2.0) |
Data scaling _software.classification | Aimless (0.5.23) |
Phasing _software.classification | PHASER (2.5.7) |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 138.890 138.890 221.902 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97934 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.380 | 50.380 | 4.060 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.800 | 10.750 | 3.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.332 | 0.054 | 1.246 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.368 | 0.060 | 1.378 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.157 | 0.027 | 0.581 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 133629 | 5724 | 24581 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 25035 | 1205 | 4457 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 5.20 | 18.60 | 1.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 98.7 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.3 | 4.8 | 5.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.975 | 0.997 | 0.549 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5TOK |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-10-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.4 - 3.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2475 / 0.2858 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | Prefusion F (PDB entry 4MMS) and unbound F-VHH-4 structure |