7K35

EQADH-NADH-4-METHYLBENZYL ALCOHOL, p21

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	2006-07-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	50.220, 180.220, 86.860
Unit cell angles	90.00, 106.12, 90.00

Refinement procedure

Resolution	19.960 - 1.200
Rwork	0.176
R-free	0.21020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vl0
RMSD bond length	0.017
RMSD bond angle	2.134
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.960	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.114	0.596
Rmeas	0.120	0.643
Number of reflections	456390	45908
<I/σ(I)>	7.1	7.2
Completeness [%]	99.2	98.2
Redundancy	9.53

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7	278	10 MG/ML ENZYME DIALYZED AGAINST 50 MM AMMONIUM N-[TRIS(HYDROXYLMETHYL)METHYL]2-AMINOETHANE SULFONATE (PH 6.7 AT 25 DEG C) WITH 1 MM NAD+ AND 10 MM 4-METHY-BENZYL ALCOHOL AS THE CONCENTRATION OF 2-METHYL-2,4-PENTANEDIOL WAS RAISED TO 25 %. CRYSTAL WAS MOUNTED ON A FIBER LOOP AND FLASH VITRIFIED BY PLUNGING IT INTO LIQUID N2.