| 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 | ESRF BEAMLINE ID14-4 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID14-4 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2006-12-03 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9794 |
| Software | |
Data processing _software.classification | d*TREK (9.2SSI; Nov 2 2004; Jim W. Pflugrath; Jim.Pflugrath@Rigaku.com) |
Data reduction _software.classification | d*TREK |
Data scaling _software.classification | d*TREK |
Phasing _software.classification | MOLREP |
Refinement #1 _software.classification | BUSTER-TNT (BUSTER 2.8.0; Gerard Bricogne; buster-develop@GlobalPhasing.com) |
Refinement #2 _software.classification | BUSTER (2.8.0) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 36.25 80.00 82.18 66.15 74.94 82.03 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97940 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 19.920 | 19.920 | 2.690 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.600 | 5.560 | 2.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.067 | 0.035 | 0.106 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 4573 | 2827 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 22982 | 2397 | 1513 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.70 | 16.60 | 4.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.9 | 95.4 | 60.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.9 | 1.8 | 1.8 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3Q4K |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-12-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.9 - 2.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2282 / 0.2936 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |