| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU RUH3R |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2008-04-12 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data collection _software.classification | CrystalClear |
Data processing _software.classification | d*TREK (8.0SSI; Apr 28 2003; Jim W. Pflugrath; Jim.Pflugrath@Rigaku.com) |
Data reduction _software.classification | CrystalClear |
Data scaling _software.classification | d*TREK |
Phasing _software.classification | CNS |
Refinement _software.classification | CNS (1.1; Axel T. Brunger; axel.brunger@yale.edu) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 6 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 90.13 90.13 45.26 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 39.030 | 1.590 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.540 | 1.540 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.035 | 0.111 |
| Rmeas | - | - |
| Rpim | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 580 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 26335 | 546 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 18.90 | 3.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 84.0 | 17.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.6 | 1.0 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3H58 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2009-04-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.0 - 1.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1960 / 0.2190 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 2mbw |