3MF7
Crystal Structure of (R)-oxirane-2-carboxylate inhibited cis-CaaD
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2005-04-25 |
Detector | RIGAKU RAXIS |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 3 |
Unit cell lengths | 96.783, 96.783, 96.783 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.650 |
R-factor | 0.188 |
Rwork | 0.186 |
R-free | 0.22200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mf8 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.289 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CaspR |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.680 |
High resolution limit [Å] | 1.620 | 3.490 | 1.620 |
Rmerge | 0.063 | 0.043 | 0.241 |
Number of reflections | 19123 | ||
<I/σ(I)> | 24 | ||
Completeness [%] | 98.9 | 99.3 | 91.2 |
Redundancy | 4.6 | 4.6 | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | hanging drop | 4.6 | 298 | three micro liter of 15.6mg/mL cis-CaaD protein sample mixed with three micro liter crystallization solution: 0.125 M CaCl2, 0.07 M sodium acetate buffer, 12.5% isopropanol, hanging drop, temperature 298K, pH 4.6 |