4APP
Crystal Structure of the Human p21-Activated Kinase 4 in Complex with (S)-N-(5-(3-benzyl-1-methylpiperazine-4-carbonyl)-6,6-dimethyl-1,4,5, 6-tetrahydropyrrolo(3,4-c)pyrazol-3-yl)-3-phenoxybenzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 92 |
Detector technology | IMAGE PLATE |
Collection date | 2003-10-01 |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.424, 64.995, 85.829 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 14.700 - 2.200 |
Rwork | 0.188 |
R-free | 0.22900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.800 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Refinement software | CNX (2005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 15.000 | 2.250 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.100 | 0.300 |
Number of reflections | 15002 | |
<I/σ(I)> | 13 | 2.8 |
Completeness [%] | 99.0 | 91.7 |
Redundancy | 3.7 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 294 | CRYSTALS WERE GROWN FROM THE HANGING DROP VAPOR DIFFUSION METHOD AT 21 DEGREES CELCIUS BY MIXING 3.6 MICROLITERS OF A 10 MG/ML PROTEIN SOLUTION WITH A RESERVIOR SOLUTION CONTAINING: 5% (W/V) MEPEG 5K, 0.1 M IMIDAZOLE AT PH 6.2, 0.1 M (NH4)2HPO4 AND 5MM DTT |