4XJS
Human CD38 complexed with inhibitor 1 [6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide]
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2011-01-25 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.298, 64.424, 72.832 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.800 - 2.800 |
R-factor | 0.1899 |
Rwork | 0.186 |
R-free | 0.26340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1yh3 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.239 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.800 | 2.870 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.090 | 0.590 |
Number of reflections | 5790 | |
<I/σ(I)> | 29 | 4.8 |
Completeness [%] | 98.0 | 99.5 |
Redundancy | 6.6 | 7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | Protein concentration was 7mgs/ml. Crystals were grown from 23% PEG3350, 0.1mM BisTrisPropane at 22 deg C (2+2uL drops over a 500uL well). Crystals were soaked with 5mM inhibitor for 24 hours prior to data collection. Crystals were flash frozen in PFO. |