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 |