1AI3
ORBITAL STEERING IN THE CATALYTIC POWER OF ENZYMES: SMALL STRUCTURAL CHANGES WITH LARGE CATALYTIC CONSEQUENCES
Experimental procedure
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12C |
| Synchrotron site | NSLS |
| Beamline | X12C |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE AREA DETECTOR |
| Collection date | 1996-07 |
| Detector | MARRESEARCH |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 102.400, 102.400, 150.700 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.900 |
| R-factor | 0.188 |
| Rwork | 0.188 |
| R-free | 0.22000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1iso |
| RMSD bond length | 0.015 |
| RMSD bond angle | 24.500 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR (3.8) |
| Refinement software | X-PLOR (3.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.060 | 0.180 |
| Total number of observations | 198342 * | |
| Number of reflections | 62143 | |
| <I/σ(I)> | 12.8 | 4.2 |
| Completeness [%] | 97.2 | 94 |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | unknown * | 5.4 * | Hurley, J.H., (1989) Proc. Natl. Acad. Sci. U.S.A., 86, 8635. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | protein | 28 (mg/ml) | |
| 2 | 1 | 1 | ammonium sulfate | 34 (%sat) | |
| 3 | 1 | 1 | 100 (mM) | ||
| 4 | 1 | 1 | 35 (mM) | ||
| 5 | 1 | 1 | citric acid | 9 (mM) | |
| 6 | 1 | 1 | dithiothreitol | 0.2 (mM) |
