| 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 | 2012-12-15 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97630 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.1.27; 11/07/12; Phil Evans) |
Phasing _software.classification | REFMAC |
Refinement _software.classification | REFMAC (5.8.0131; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 71.428 71.428 150.467 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97630 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.400 | 29.400 | 1.210 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.190 | 6.520 | 1.190 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.057 | 0.046 | 0.603 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.060 | 0.048 | 0.821 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.017 | 0.015 | 0.552 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 1112172 | 10311 | 2004 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 112008 | 910 | 1580 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 21.40 | 55.60 | 1.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 89.7 | 99.0 | 26.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.9 | 11.3 | 1.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.983 | 0.454 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5PKI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-02-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.4 - 1.190 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1596 / 0.1785 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 4D6R |