4R3N
Crystal structure of the ternary complex of sp-ASADH with NADP and 1,2,3-Benzenetricarboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-11-27 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.033 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.536, 97.658, 63.978 |
| Unit cell angles | 90.00, 102.55, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.350 |
| R-factor | 0.13225 |
| Rwork | 0.131 |
| R-free | 0.16130 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.647 |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.400 |
| High resolution limit [Å] | 1.350 | 2.910 | 1.350 |
| Number of reflections | 148393 | ||
| <I/σ(I)> | 18.85 | 32.9 | 1.3 |
| Completeness [%] | 95.3 | 97.7 | 65.3 |
| Redundancy | 3.2 | 3.6 | 1.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | 15-22% PEG 3350, 0.1 M sodium acetate, 0.1 M MES (pH 6.5), 3% Ethylene glycol, 10 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
