5JVX
X-ray structure of the adduct formed in the reaction between thaumatin and a gold carbene compound
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-21 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 57.912, 57.912, 150.136 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.030 - 1.700 |
R-factor | 0.17076 |
Rwork | 0.170 |
R-free | 0.18740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qy5 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.385 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.910 | |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.123 | 1.740 |
Rpim | 0.480 | |
Number of reflections | 27058 | |
<I/σ(I)> | 37 | 1.7 |
Completeness [%] | 93.0 | |
Redundancy | 20.9 | |
CC(1/2) | 0.590 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | 0.2 M sodium tartrate pH 7.2, 20 % polyethylene glycol |