| 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 | SSRL BEAMLINE BL7-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL7-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-07-19 |
Detector _diffrn_detector.type | MAR CCD 165 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979460 |
| Software | |
Data scaling #1 _software.classification | SCALA (3.3.15) |
Data scaling #2 _software.classification | XDS |
Phasing _software.classification | BUSTER |
Refinement _software.classification | BUSTER-TNT |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 65 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 81.18 81.18 54.43 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97946 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 32.551 | 32.551 | 2.950 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.801 | 8.860 | 2.802 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.067 | 0.019 | 0.607 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 5006 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 18.10 | 25.50 | 1.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.4 | 97.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.9 | 4.6 | 4.6 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5JUR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-05-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.5 - 2.930 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1810 / 0.1980 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 4NCE |