5R42
Crystal Structure of deuterated gamma-Chymotrypsin at pH 7.5, room 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] | 297 |
| Detector technology | CCD |
| Collection date | 2009-07-15 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 42 21 2 |
| Unit cell lengths | 69.377, 69.377, 98.144 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.650 - 1.050 |
| R-factor | 0.1157 |
| Rwork | 0.115 |
| R-free | 0.12460 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1gct |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.539 |
| 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 | 0.085 | 0.068 | 0.858 |
| Total number of observations | 6093585 | ||
| Number of reflections | 110592 | 11505 | 10027 |
| <I/σ(I)> | 14.3 | ||
| Completeness [%] | 98.8 | 97.5 | 91.2 |
| Redundancy | 55.1 | 58.3 | 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 |
