3ROP
Crystal structure of human CD38 in complex with compound CZ-50b
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 | 41.817, 53.630, 63.540 |
Unit cell angles | 109.72, 91.19, 94.81 |
Refinement procedure
Resolution | 50.000 - 1.940 |
R-factor | 0.17462 |
Rwork | 0.173 |
R-free | 0.20834 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1yh3 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.198 |
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 | 2.020 |
High resolution limit [Å] | 1.940 | 4.200 | 1.940 |
Rmerge | 0.090 | 0.068 | 0.339 |
Number of reflections | 37381 | ||
<I/σ(I)> | 12.1 | ||
Completeness [%] | 97.7 | 97.1 | 96.6 |
Redundancy | 3.7 | 3.5 | 3.7 |
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 |