| 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 | SSRL BEAMLINE BL11-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL11-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2008-08-06 |
Detector _diffrn_detector.type | MARMOSAIC 325 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.91837,0.97929 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | SOLVE (Tom Terwilliger; terwilliger@LANL.gov) |
Model building _software.classification | MolProbity (3beta29; D.C. & J.S. Richardson lab; molprobity@kinemage.biochem.duke.edu) |
Refinement #1 _software.classification | REFMAC (5.2.0019; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
Refinement #2 _software.classification | PHENIX (P.D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 41 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 68.00 68.00 111.45 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.918370.97929 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.399 | 29.399 | 1.930 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.860 | 4.000 | 1.860 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.067 | 0.034 | 0.631 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 32687 | 16702 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 22704 | 4229 | 4376 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 17.84 | 50.50 | 2.43 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 99.7 | 99.6 |
Multiplicity _reflns.pdbx_redundancy | 11.4 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3E97 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2008-08-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.4 - 1.860 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2080 / 0.2460 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |