5R47
Crystal Structure of deuterated gamma-Chymotrypsin at pH 5.6, cryo temperature
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-04-13 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 42 21 2 |
| Unit cell lengths | 68.525, 68.525, 96.685 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.910 - 1.100 |
| R-factor | 0.1198 |
| Rwork | 0.119 |
| R-free | 0.13060 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1gct |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.624 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.140 |
| High resolution limit [Å] | 1.100 | 2.370 | 1.100 |
| Rmerge | 0.087 | 0.075 | 0.224 |
| Total number of observations | 1270168 | ||
| Number of reflections | 88781 | 9677 | 5650 |
| <I/σ(I)> | 22.5 | ||
| Completeness [%] | 94.7 | 97.8 | 61 |
| Redundancy | 14.3 | 13.8 | 8.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 297 | 45% saturated ammonium sulfate, 0.75% saturated cetyltrimethylammonium bromide, 100 mM sodium iodide; sodium malonate |
