4R4J

Crystal structure of complex sp_ASADH with 3-carboxypropyl-phthalic acid and Nicotinamide Adenine dinucleotide phosphate

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	59.925, 98.842, 64.329
Unit cell angles	90.00, 100.91, 90.00

Refinement procedure

Resolution	50.000 - 1.510
R-factor	0.15295
Rwork	0.151
R-free	0.18997
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4r3n
RMSD bond length	0.006
RMSD bond angle	1.339
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	1.560
High resolution limit [Å]	1.500	3.120	1.500
Number of reflections	106917
<I/σ(I)>	26.1
Completeness [%]	82.5	84.8	83.7
Redundancy	2.3	2.2	2.3

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 buffer (pH 6.5), 10mM TCEP, 3% Ethylene Glycole, VAPOR DIFFUSION, HANGING DROP, temperature 295K