6VUA
X-ray structure of human CD38 catalytic domain with 2'-Cl-araNAD+
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-11-17 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.033 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 114.762, 114.762, 97.154 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.710 - 1.500 |
R-factor | 0.1676 |
Rwork | 0.166 |
R-free | 0.19020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6edr |
RMSD bond length | 0.015 |
RMSD bond angle | 1.840 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 114.762 | 28.691 | 1.580 |
High resolution limit [Å] | 1.500 | 4.740 | 1.500 |
Rmerge | 0.066 | 1.750 | |
Rmeas | 0.091 | 0.068 | 1.801 |
Rpim | 0.020 | 0.016 | 0.420 |
Number of reflections | 103758 | 3578 | 14949 |
<I/σ(I)> | 16.2 | 7.8 | 0.4 |
Completeness [%] | 100.0 | 99.5 | 100 |
Redundancy | 19.8 | 18.6 | 18.1 |
CC(1/2) | 0.999 | 0.748 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | 1) 100mM HEPES pH 7.0, 2) 38-42% Morpheus Precipitant mix 1 (MD2-250-84) containing PEG 1K, 3350 and MPD, 3) 100mM Potassium phosphate dibasic |