5R4B
Crystal Structure of deuterated gamma-Chymotrypsin at pH 9, 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 | 2010-07-21 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 42 21 2 |
| Unit cell lengths | 69.149, 69.149, 96.024 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.110 - 1.050 |
| R-factor | 0.1261 |
| Rwork | 0.125 |
| R-free | 0.14610 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1gct |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.745 |
| 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 | 1.090 |
| High resolution limit [Å] | 1.050 | 2.260 | 1.050 |
| Rmerge | 0.131 | 0.111 | 0.721 |
| Total number of observations | 1789101 | ||
| Number of reflections | 106973 | 11431 | 9017 |
| <I/σ(I)> | 9.1 | ||
| Completeness [%] | 98.4 | 99.7 | 84 |
| Redundancy | 16.7 | 18.1 | 4.6 |
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 |
