8SWS
Structure of K. lactis PNP S42E-H98R variant bound to transition state analog DADMe-IMMUCILLIN G and sulfate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-10-31 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.075 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 89.883, 111.120, 97.963 |
| Unit cell angles | 90.00, 108.79, 90.00 |
Refinement procedure
| Resolution | 47.680 - 1.990 |
| R-factor | 0.196 |
| Rwork | 0.194 |
| R-free | 0.22710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.501 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.020 |
| High resolution limit [Å] | 1.990 | 5.400 | 1.990 |
| Rmerge | 0.128 | 0.089 | 0.984 |
| Total number of observations | 467792 | ||
| Number of reflections | 124549 | 6348 | 6179 |
| <I/σ(I)> | 10.1 | ||
| Completeness [%] | 100.0 | 99.4 | 99.9 |
| Redundancy | 3.8 | 3.8 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 292 | 25% (w/v) PEG 3,350, 0.2 M Lithium sulphate and 0.1 M BIS-TRIS |
