3OMJ
Structural Basis for Cyclic Py-Im Polyamide Allosteric Inhibition of Nuclear Receptor Binding
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-08-07 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.82654 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 39.831, 39.831, 84.567 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.440 - 0.950 |
| R-factor | 0.1127 |
| Rwork | 0.112 |
| R-free | 0.12370 |
| Structure solution method | AB INITIO PHASING |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | SHELXS |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 23.440 | 23.440 | 1.000 |
| High resolution limit [Å] | 0.950 | 3.000 | 0.950 |
| Rmerge | 0.090 | ||
| Number of reflections | 41893 | ||
| <I/σ(I)> | 13.9 | ||
| Completeness [%] | 97.7 | 89 | 99.6 |
| Redundancy | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 23% MPD, 35mM calcium acetate, 10mM Tris, pH 7.5, equilibrated against 35% MPD, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
