5NNW
NLPPya in complex with glucosamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 5.2R |
Synchrotron site | ELETTRA |
Beamline | 5.2R |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-11-16 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 114.996, 122.285, 121.099 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.621 - 1.540 |
R-factor | 0.1737 |
Rwork | 0.173 |
R-free | 0.19410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3GNU truncated |
RMSD bond length | 0.006 |
RMSD bond angle | 0.830 |
Data reduction software | XDS |
Data scaling software | XSCALE (VERSION March 1, 2015) |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 36.621 | 36.621 | 1.630 |
High resolution limit [Å] | 1.540 | 4.600 | 1.540 |
Rmerge | 0.059 | 0.033 | 0.545 |
Rmeas | 0.065 | 0.036 | 0.618 |
Total number of observations | 765186 | ||
Number of reflections | 123312 | 4959 | 18027 |
<I/σ(I)> | 17.75 | 47.1 | 2.26 |
Completeness [%] | 98.2 | 99.7 | 89.3 |
Redundancy | 6.205 | 6.482 | 4.357 |
CC(1/2) | 0.999 | 0.999 | 0.794 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 293 | PEG 4000 MgCl2 Tris Glycerol Methanol |