5BK9

AAD-1 Bound to the Vanadyl Ion and Succinate

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	2018-10-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 21 21 2
Unit cell lengths	85.915, 97.868, 69.855
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.510
R-factor	0.19661
Rwork	0.196
R-free	0.21739
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gqw
RMSD bond length	0.007
RMSD bond angle	1.160
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.540
High resolution limit [Å]	1.510	1.510
Rmerge	0.070
Rmeas	0.076
Number of reflections	92316	92316
<I/σ(I)>	20.5
Completeness [%]	99.2	99.4
Redundancy	13.8	8.2
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	277	25% PEG 3350, 0.3 M Li2SO4, and 0.1 M bicine (pH 9.0). Ligands were soaked into crystals.