4B1T
Structure of the factor Xa-like trypsin variant triple-Ala (TA) in complex with eglin C
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X12 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-03-03 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.330, 36.880, 103.970 |
| Unit cell angles | 90.00, 103.27, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.780 |
| R-factor | 0.18453 |
| Rwork | 0.184 |
| R-free | 0.21906 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ENTRIES 4B2A |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.879 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.890 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.070 | 0.720 |
| Number of reflections | 55837 | |
| <I/σ(I)> | 14.9 | 2 |
| Completeness [%] | 98.8 | 97.9 |
| Redundancy | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 283 | 18% (W/V) PEG 10,000, 20% (V/V) GLYCEROL, 100 MM TRIS-HCL PH 8.5 AND 100 MM NACL AT 283 K |
