| 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 | ESRF BEAMLINE BM14 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BM14 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2007-08-30 |
Detector _diffrn_detector.type | MAR scanner 345 mm plate |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97866, 0.97893, 0.88560 |
| Software | |
Data collection _software.classification | MxCuBE |
Data reduction _software.classification | MOSFLM (A.G.W. Leslie; andrew@mrc-lmb.cam.ac.uk) |
Data scaling _software.classification | SCALA (Phil Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing #1 _software.classification | MOLREP (A. Vagin; alexei@ysbl.york.ac.uk) |
Phasing #2 _software.classification | SHELX (George Sheldrick; gsheldr@shelx.uni-ac.gwdg.de) |
Phasing #3 _software.classification | SHELXCD |
Model building _software.classification | SHELXE |
Refinement _software.classification | PHENIX (P.D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 42.671 119.777 44.492 90.00 105.63 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.920000.978660.978930.88560 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 59.888 | 42.880 | 1.480 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.400 | 4.430 | 1.400 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.077 | 0.041 | 0.307 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 11668 | 16484 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 74121 | 2553 | 9314 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 6.80 | 13.70 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 87.9 | 93.8 | 75.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 4.6 | 1.8 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3BO6 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2007-12-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.1 - 1.400 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1590 / 0.1890 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |