4R3N

Crystal structure of the ternary complex of sp-ASADH with NADP and 1,2,3-Benzenetricarboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	59.536, 97.658, 63.978
Unit cell angles	90.00, 102.55, 90.00

Refinement procedure

Resolution	50.000 - 1.350
R-factor	0.13225
Rwork	0.131
R-free	0.16130
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.647
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.400
High resolution limit [Å]	1.350	2.910	1.350
Number of reflections	148393
<I/σ(I)>	18.85	32.9	1.3
Completeness [%]	95.3	97.7	65.3
Redundancy	3.2	3.6	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	15-22% PEG 3350, 0.1 M sodium acetate, 0.1 M MES (pH 6.5), 3% Ethylene glycol, 10 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K