Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-20 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.96749 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 78.015, 78.015, 217.699 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.380 - 2.300 |
| R-factor | 0.199 |
| Rwork | 0.197 |
| R-free | 0.23900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qfz |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.960 |
| Data reduction software | XDS |
| Data scaling software | XDSCONV (0.6.3) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.380 | 42.380 | 2.360 |
| High resolution limit [Å] | 2.300 | 10.290 | 2.300 |
| Rmerge | 0.064 | 0.030 | 1.192 |
| Rmeas | 0.065 | 0.031 | 1.220 |
| Total number of observations | 379060 | ||
| Number of reflections | 18331 | 275 | 1294 |
| <I/σ(I)> | 32.7 | 76.08 | 3.47 |
| Completeness [%] | 99.9 | 96.2 | 99 |
| Redundancy | 20.679 | 14.127 | 21.482 |
| CC(1/2) | 0.999 | 0.998 | 0.848 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.3 | 291 | 1.4 M ammonium sulfate, 0.1 M Bis-Tris, 0.001 M DTT, 1:100 chymotrypsin |
