8SV5
Crystal structure of Bacillus anthracis dihydroneopterin aldolase in complex with 6-hydroxymethyl-7,8-dihydropterin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-03-27 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 63.421, 101.849, 77.204 |
| Unit cell angles | 90.00, 101.17, 90.00 |
Refinement procedure
| Resolution | 29.880 - 2.160 |
| R-factor | 0.1826 |
| Rwork | 0.181 |
| R-free | 0.22690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8su7 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.631 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.230 |
| High resolution limit [Å] | 2.150 | 4.630 | 2.150 |
| Rmerge | 0.115 | 0.071 | 0.742 |
| Rmeas | 0.133 | 0.081 | 0.975 |
| Rpim | 0.065 | 0.038 | 0.624 |
| Total number of observations | 173082 | ||
| Number of reflections | 49567 | 5234 | 4009 |
| <I/σ(I)> | 7.7 | ||
| Completeness [%] | 96.3 | 99.9 | 78.7 |
| Redundancy | 3.5 | 4.2 | 1.7 |
| CC(1/2) | 0.991 | 0.994 | 0.468 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 292 | Sodium acetate, cacodylate, etc. |
