6U8J

Crystal structure of 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase/phospho-2-dehydro-3-deoxyheptonate aldolase (Aro3) from Candida auris

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-11
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	62.504, 141.348, 192.872
Unit cell angles	90.00, 97.92, 90.00

Refinement procedure

Resolution	48.972 - 2.492
R-factor	0.1861
Rwork	0.184
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1og0
RMSD bond length	0.008
RMSD bond angle	0.999
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX (dev_2947)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.492	6.780	2.492
Rmerge	0.078	0.044	1.260
Rmeas	0.084	0.048	1.374
Rpim	0.032	0.018	0.539
Number of reflections	113282	5771	5615
<I/σ(I)>	22.95		1.25
Completeness [%]	98.6	98.1	98.8
Redundancy	6.8	6.8	6.3
CC(1/2)	0.995	0.998	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	0.07 M BTP, pH 7, 0.03 M citric acid, pH 3, 25% PEG3350, cryoprotectant: 8% ethylene glycol, 8% glycerol, 8% sucrose