3NJO
X-ray crystal structure of the Pyr1-pyrabactin A complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-10-12 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0781 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 60.307, 60.307, 527.599 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 32.046 - 2.473 |
R-factor | 0.226 |
Rwork | 0.222 |
R-free | 0.26540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3jrs subunit A only |
RMSD bond length | 0.026 |
RMSD bond angle | 1.572 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | PHENIX (1.5_2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.510 |
High resolution limit [Å] | 2.470 | 6.700 | 2.470 |
Rmerge | 0.086 | 0.032 | 0.509 |
Number of reflections | 21108 | ||
<I/σ(I)> | 10.3 | ||
Completeness [%] | 95.3 | 87.8 | 93.1 |
Redundancy | 5.4 | 4.4 | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | Protein solution 100 nl- 20 mM NaCl, 2 mM DTT 20 mM Tris, pH 7.6, Precipitant solution 100 nl- 2.0 M ammonium sulfate, 100 mM BisTris, pH 5.5, Cryoprotectant- Fomblin 06/6, VAPOR DIFFUSION, SITTING DROP, temperature 293K |