6XMY

Crystal Structure of 4-hydroxythreonine-4-phosphate dehydrogenase from Legionella pneumophila in complex with NAD

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	2020-02-13
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	153.350, 36.770, 56.620
Unit cell angles	90.00, 103.07, 90.00

Refinement procedure

Resolution	40.230 - 1.400
R-factor	0.1391
Rwork	0.138
R-free	0.17170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r8k
RMSD bond length	0.005
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.086	0.048	0.499
Rmeas	0.099	0.057	0.592
Number of reflections	59918	721	4166
<I/σ(I)>	13.18	26.47	3.04
Completeness [%]	98.1	96.5	92.6
Redundancy	4.051	3.548	3.403
CC(1/2)	0.997	0.994	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	287	LepnA.00116.a.B1.PS38420 [Barcode: 314605h9, PuckID: gpx5-5, Cryo: 15% EG, Concentration: 14.95 mg/mL] 100 mM Bis-Tris/ Hydrochloric acid pH 5.5, 200 mM Lithium sulfate, 25% (w/v) PEG 3350