4R5H

Crystal structure of sp-Aspartate-Semialdehyde-Dehydrogenase with Nicotinamide-Adenine-Dinucleotide-Phosphate and 3-carboxy-propenyl-phthalic 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	2014-07-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	59.620, 97.565, 64.555
Unit cell angles	90.00, 100.39, 90.00

Refinement procedure

Resolution	63.500 - 1.800
R-factor	0.18483
Rwork	0.183
R-free	0.21272
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4r3n
RMSD bond length	0.009
RMSD bond angle	1.483
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Number of reflections	63953
<I/σ(I)>	7.5	9.2	3.7
Completeness [%]	95.2	87.9	97.5
Redundancy	2.7	2.8	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	15-22% PEG 3350, 0.1 M Na acetate, 0.1 M MES (pH6.5), 10 mM TCEP, 3% ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 295K