3ROQ
Crystal structure of human CD38 in complex with compound CZ-46
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE BL13B1 |
Synchrotron site | NSRRC |
Beamline | BL13B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-05-08 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0630 |
Spacegroup name | P 1 |
Unit cell lengths | 41.881, 53.511, 63.906 |
Unit cell angles | 109.33, 90.53, 94.83 |
Refinement procedure
Resolution | 50.000 - 2.100 |
R-factor | 0.2183 |
Rwork | 0.216 |
R-free | 0.26630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1yh3 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.199 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.980 |
High resolution limit [Å] | 1.910 | 4.110 | 1.910 |
Rmerge | 0.095 | 0.054 | 0.541 |
Number of reflections | 37960 | ||
<I/σ(I)> | 6.7 | ||
Completeness [%] | 94.9 | 94.3 | 86.8 |
Redundancy | 3.1 | 2.9 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 298 | 0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG 10000, vapor diffusion, hanging drop, temperature 298K |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 298 | 0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG 10000, vapor diffusion, hanging drop, temperature 298K |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 298 | 0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG 10000, vapor diffusion, hanging drop, temperature 298K |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 298 | 0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG 10000, vapor diffusion, hanging drop, temperature 298K |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 298 | 0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG 10000, vapor diffusion, hanging drop, temperature 298K |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 298 | 0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG 10000, vapor diffusion, hanging drop, temperature 298K |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 298 | 0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG 10000, vapor diffusion, hanging drop, temperature 298K |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 298 | 0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG 10000, vapor diffusion, hanging drop, temperature 298K |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 298 | 0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG 10000, vapor diffusion, hanging drop, temperature 298K |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 298 | 0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG 10000, vapor diffusion, hanging drop, temperature 298K |