| 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 | 113 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2008-05-07 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| Software | |
Data collection _software.classification | CrystalClear |
Data reduction _software.classification | d*TREK |
Data scaling _software.classification | d*TREK (9.9L; Mar 5 2008; Jim W. Pflugrath; Jim.Pflugrath@Rigaku.com) |
Phasing _software.classification | PHASER (2.1.1; Thu Nov 22 16:35:27 2007; Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 44.664 40.304 31.666 90.00 101.97 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.630 | 29.630 | 2.030 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.960 | 4.210 | 1.960 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.032 | 0.021 | 0.167 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 3059 | 145 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 2675 | 419 | 31 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 47.40 | 88.10 | 9.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 66.1 | 98.8 | 7.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.3 | 7.2 | 4.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3K79 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2009-10-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.6 - 1.960 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1630 / 0.2500 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 1ROP |