3ROM
Crystal structure of human CD38 in complex with compound CZ-48
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-05-08 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.97908 |
| Spacegroup name | P 1 |
| Unit cell lengths | 41.914, 50.847, 68.617 |
| Unit cell angles | 65.21, 83.60, 82.52 |
Refinement procedure
| Resolution | 50.000 - 2.040 |
| R-factor | 0.1851 |
| Rwork | 0.183 |
| R-free | 0.22730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1yh3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.088 |
| 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 | 2.120 |
| High resolution limit [Å] | 2.040 | 4.420 | 2.040 |
| Rmerge | 0.069 | 0.039 | 0.384 |
| Number of reflections | 31537 | ||
| <I/σ(I)> | 11.1 | ||
| Completeness [%] | 97.9 | 96.7 | 96.8 |
| Redundancy | 3.5 | 3.3 | 3.4 |
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 |
