6XT2

EQADH-NADH-HEPTAFLUOROBUTANOL, P21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2004-04-12
Detector	RIGAKU
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	50.150, 180.270, 86.900
Unit cell angles	90.00, 105.83, 90.00

Refinement procedure

Resolution	19.840 - 1.550
R-factor	0.1382
Rwork	0.138
R-free	0.19230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vl0
RMSD bond length	0.015
RMSD bond angle	1.977
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.9.8L)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.920	19.920	1.610
High resolution limit [Å]	1.550	3.330	1.550
Rmerge	0.049	0.033	0.279
Rmeas	0.053	0.035	0.346
Total number of observations	1072997	234306	43116
Number of reflections	188871	21483	16436
<I/σ(I)>	20.7	51.3	3.1
Completeness [%]	88.3	99.9	77.2
Redundancy	5.64	10.68	2.62

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7	278	10 mg/ml protein, 1 mM NAD+, 4 mM 1H,1H-heptafluorobutanol, 50 mM ammonium N-[tris(hydroxymethyl)methyl]-2-aminoethananesulfonate, 10-25% 2-methyl-2,4-pentanediol