5UCR

Crystal Structure of a Pantoate-beta-alanine Ligase from Neisseria gonorrhoeae with bound AMPPNP and Alanine

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	2016-11-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	137.650, 137.650, 72.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.485 - 2.250
R-factor	0.1756
Rwork	0.173
R-free	0.21710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5kwv
RMSD bond length	0.007
RMSD bond angle	0.883
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2621)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.485	40.485	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.053	0.025	0.494
Number of reflections	33764
<I/σ(I)>	23.99	50.16	3.91
Completeness [%]	99.8	94.1	100
Redundancy	9.634	7.427	9.923
CC(1/2)	0.999	0.999	0.937

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(h12): 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 sodium L-glutamate, DL-alanine, DL-lysine, DL-serine