3OY0
Human Carbonic Anhydrase II complexed with 1-(4-(4-(2-(ISOPROPYLSULFONYL)PHENYLAMINO)-1H-PYRROLO[2,3-B]PYRIDIN-6-YLAMINO)-3-METHOXYPHENYL)PIPERIDIN-4-OL
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2010-08-20 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.235, 41.331, 72.028 |
Unit cell angles | 90.00, 104.15, 90.00 |
Refinement procedure
Resolution | 20.666 - 1.600 |
R-factor | 0.1578 |
Rwork | 0.156 |
R-free | 0.19240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.474 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | PHENIX (1.6.3_467) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.660 |
High resolution limit [Å] | 1.600 | 3.450 | 1.600 |
Rmerge | 0.077 | 0.077 | 0.159 |
Number of reflections | 28795 | ||
<I/σ(I)> | 38 | ||
Completeness [%] | 89.7 | 82 | 89.5 |
Redundancy | 2.5 | 2.8 | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 1.6M Sodium Citrate, 50mM Tris-Cl, detergent (Tween20), pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |