3NE4
1.8 Angstrom structure of intact native wild-type alpha-1-antitrypsin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Detector technology | CCD |
| Collection date | 2010-03-04 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97940 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.380, 38.940, 88.830 |
| Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
| Resolution | 42.110 - 1.810 |
| R-factor | 0.1896 |
| Rwork | 0.187 |
| R-free | 0.23280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qlp |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.553 |
| Data reduction software | MOSFLM (3.3.16) |
| Data scaling software | SCALA |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.110 | 1.910 |
| High resolution limit [Å] | 1.810 | 1.810 |
| Rmerge | 0.274 | 0.274 |
| Number of reflections | 34169 | |
| <I/σ(I)> | 10 | 3.4 |
| Completeness [%] | 98.5 | 99.1 |
| Redundancy | 2.7 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.1 M MMT Buffer, 20 % PEG 1500 and N-[4-hydroxy-3-methyl-5- [(1H-1,2,4,5-tetrazol-3-yl)sulfanyl] phenyl]-4-methylbenzenesulfonamide, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
