4R41

Complex Crystal structure of 4-nitro-2-phosphono-benzoic acid with sp-Aspartate-Semialdehyde Dehydrogenase and Nicotinamide-dinucleotide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	59.595, 97.733, 63.943
Unit cell angles	90.00, 102.52, 90.00

Refinement procedure

Resolution	50.000 - 1.610
R-factor	0.18926
Rwork	0.188
R-free	0.21463
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4r3n
RMSD bond length	0.010
RMSD bond angle	1.400
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	1.660
High resolution limit [Å]	1.600	3.450	1.600
Number of reflections	82360
<I/σ(I)>	9.2	16.5	1
Completeness [%]	88.7	89.4	47.6
Redundancy	2.5	2.9	1.2

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 Glycol, VAPOR DIFFUSION, HANGING DROP, temperature 295K