| 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 8.2.2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.2.2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-10-12 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9537,0.9795,0.9792 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing #1 _software.classification | SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de) |
Phasing #2 _software.classification | SHARP (Eric de La Fortelle; sharp-develop@globalphasing.com) |
Phasing #3 _software.classification | SHELXD |
Phasing #4 _software.classification | autoSHARP |
Model building _software.classification | MolProbity (3beta29; D.C. & J.S. Richardson lab; molprobity@kinemage.biochem.duke.edu) |
Refinement _software.classification | BUSTER |
| 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} | 146.653 146.653 226.178 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.953700.979500.97920 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.898 | 29.898 | 2.810 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.700 | 5.800 | 2.710 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.152 | 1.511 | 1.511 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 86945 | 89055 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 77918 | 15211 | 15412 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.99 | 26.60 | 1.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.3 | 99.9 |
Multiplicity _reflns.pdbx_redundancy | 11.1 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3QNK |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-02-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.9 - 2.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1833 / 0.2113 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |