3INN
Crystal structure of pantoate-beta-alanine-ligase in complex with ATP at low occupancy at 2.1 A resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-08 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 94.320, 94.320, 236.930 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.950 - 2.100 |
| R-factor | 0.196 |
| Rwork | 0.194 |
| R-free | 0.24500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2EJC modified with ccp4 program chainsaw |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.443 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.150 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.059 | 0.525 |
| Number of reflections | 72100 | |
| <I/σ(I)> | 27.31 | 3.9 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 8.9 | 8.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 290 | JCSG+ Screen B3: 20% PEG 6000, 100mM Bicine pH 9.0. Protein at 22 mg/mL, VAPOR DIFFUSION, SITTING DROP, temperature 290K |
