3V66
HUMAN SQUALENE SYNTHASE IN COMPLEX WITH 2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperidinyl)acetic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2004-04-01 |
Detector | RIGAKU RAXIS IIC |
Wavelength(s) | 1.54178 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 87.438, 60.144, 85.797 |
Unit cell angles | 90.00, 117.14, 90.00 |
Refinement procedure
Resolution | 25.000 - 1.800 |
R-factor | 0.19872 |
Rwork | 0.197 |
R-free | 0.22383 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3q30 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.345 |
Data reduction software | CrystalClear |
Data scaling software | CrystalClear |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 100.000 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.074 | 0.170 |
Number of reflections | 35196 | |
<I/σ(I)> | 7.7 | 3 |
Completeness [%] | 95.4 | 91.1 |
Redundancy | 2.42 | 2.32 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5 | 293 | CO-CRYSTALLIZED USING SEEDING METHOD., pH 5, VAPOR DIFFUSION, temperature 293K |