7TBU

Crystal structure of the 5-enolpyruvate-shikimate-3-phosphate synthase (EPSPS) domain of Aro1 from Candida albicans in complex with shikimate-3-phosphate

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	2018-04-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	44.987, 159.754, 55.874
Unit cell angles	90.00, 92.28, 90.00

Refinement procedure

Resolution	29.660 - 1.850
R-factor	0.1816
Rwork	0.180
R-free	0.22890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nvs
RMSD bond length	0.007
RMSD bond angle	0.975
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.084	0.855
Rpim	0.041	0.589
Number of reflections	66832	3323
<I/σ(I)>	18.1	1.27
Completeness [%]	100.0	100
Redundancy	5.1
CC(1/2)	0.502	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	0.4 M NaCl, 0.1 M Tris pH 8, 26%PEG3350 1mM 3-P-Shikimate cryoprotectant: 22%Et.Glycol, HEPES pH7.8