| 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 | ALS BEAMLINE 8.3.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.3.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-04-02 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.115830 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.31; 12/12/16; Phil Evans) |
Phasing _software.classification | SOLVE (Tom Terwilliger; terwilliger@LANL.gov) |
Refinement _software.classification | PHENIX (1.10.1_2155) |
| 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} | 46.164 60.487 77.320 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.11583 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.640 | 47.640 | 1.520 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.490 | 8.180 | 1.490 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.103 | 0.028 | 2.505 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.113 | 0.031 | 2.764 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.044 | 0.012 | 1.141 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 228832 | 1628 | 8377 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 35654 | 277 | 1526 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.80 | 29.50 | 1.00 |
Completeness [%] _reflns.percent_possible_obs | 99.4 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.4 | 5.9 | 5.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.411 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5VGB |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-04-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.6 - 1.497 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1642 / 0.2098 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |