5KWV
Crystal Structure of a Pantoate-beta-alanine Ligase from Neisseria gonorrhoeae with bound AMPPNP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-06-22 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 137.650, 137.650, 73.020 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.529 - 2.250 |
R-factor | 0.1853 |
Rwork | 0.183 |
R-free | 0.21910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3uk2 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.907 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.310 | |
High resolution limit [Å] | 2.250 | 10.060 | 2.250 |
Rmerge | 0.091 | 0.074 | 0.477 |
Number of reflections | 33816 | ||
<I/σ(I)> | 15.33 | 24.49 | 4.1 |
Completeness [%] | 99.9 | 93.7 | 100 |
Redundancy | 9.7 | ||
CC(1/2) | 0.997 | 0.996 | 0.932 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 290 | NegoA.00097.a.B1.PS37929 at 20.8 mg/ml, incubated with 3 mM MgCl2, 3 mM AMPPNP, protein mixed 1:1 and incubated with an equal volume Morpheus(f12): 12.5% (w/v) PEG-1000, 12.5 % (w/v) PEG-3350, 12.5% (v/v) MPD, 0.1 M bicine/Trizma base, pH = 8.5, 0.02 M each D-glucose, D-mannose, D-galactose, L-fucose, D-xylose, N-acetyl-D-glucosamine |