5HVO

Structure of Aspergillus fumigatus trehalose-6-phosphate synthase B in complex with UDP and validoxylamine A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-24
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 2 21 21
Unit cell lengths	88.276, 130.581, 184.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.828 - 2.467
R-factor	0.2012
Rwork	0.200
R-free	0.23640
RMSD bond length	0.008
RMSD bond angle	1.205
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.500
High resolution limit [Å]	2.460	6.670	2.460
Rmerge	0.107	0.073	0.682
Rmeas	0.120	0.082	0.780
Rpim	0.054	0.037	0.370
Total number of observations	371828
Number of reflections	74743
<I/σ(I)>	7.5
Completeness [%]	97.6	93.9	98.9
Redundancy	5	4.8	4.3
CC(1/2)		0.988	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.2 M lithium sulfate, 0.1 M Tris, 20% PEG 3350