4JYM
crystal Structure of KAI2 in complex with 3-methyl-2H-furo[2,3-c]pyran-2-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-09-28 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 |
| Unit cell lengths | 50.950, 53.200, 55.760 |
| Unit cell angles | 90.04, 90.04, 116.03 |
Refinement procedure
| Resolution | 26.487 - 1.350 |
| R-factor | 0.1835 |
| Rwork | 0.182 |
| R-free | 0.21610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1wom |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.055 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER (2.5.2) |
| Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 26.487 | 26.487 | 1.420 |
| High resolution limit [Å] | 1.350 | 4.270 | 1.350 |
| Rmerge | 0.077 | 0.413 | |
| Total number of observations | 13651 | 9319 | |
| Number of reflections | 99300 | ||
| <I/σ(I)> | 4.8 | 6.3 | 1.4 |
| Completeness [%] | 85.9 | 97.5 | 51.3 |
| Redundancy | 2.4 | 3.8 | 1.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 22% (w/v) polyethylene glycol 8000, 0.1 M Na+-PIPES (pH 6.5), 0.3 M NaBr and 2 mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
