| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | MAD |
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 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-01-26 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979570, 0.956890, 0.979725 |
| Software | |
Data collection _software.classification | ADSC (Quantum) |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA (3.3.16; 2010/01/06; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing _software.classification | SOLVE |
Refinement _software.classification | PHENIX (1.8.1_1168; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 61 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 104.684 104.684 100.045 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.979570.956890.97972 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 100.044 | 100.044 | 3.110 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.950 | 9.330 | 2.950 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.065 | 0.039 | 0.347 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 1596 | 6979 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 13182 | 443 | 1916 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.20 | 12.90 | 2.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 99.1 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.6 | 3.6 | 3.6 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4PUR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-03-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 90.7 - 2.950 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1725 / 0.2282 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |