2OBF
Structure of K57A hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy (SAH)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2006-08-03 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 94.680, 94.680, 188.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.380 - 2.300 |
Rwork | 0.217 |
R-free | 0.26700 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1hnn |
RMSD bond length | 0.007 |
RMSD bond angle | 1.300 |
Data reduction software | d*TREK |
Data scaling software | d*TREK (9.4SSI) |
Phasing software | CNS (1.1) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.990 | 34.990 | 2.380 |
High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
Rmerge | 0.049 | 0.021 | 0.494 |
Total number of observations | 13299 | 12754 | |
Number of reflections | 38682 | ||
<I/σ(I)> | 11.1 | 39.1 | 2 |
Completeness [%] | 99.6 | 96.5 | 100 |
Redundancy | 3.33 | 3.26 | 3.32 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 6% PEG6K, 0.25M LiCl, 0.1M cacodylate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |