1QY1

Thermodynamics of Binding of 2-methoxy-3-isopropylpyrazine and 2-methoxy-3-isobutylpyrazine to the Major Urinary Protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-08-06
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	53.575, 53.575, 137.562
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.000 - 1.700
R-factor	0.183
Rwork	0.181
R-free	0.21000
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	1.810
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.000	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.065 *	0.210 *
Number of reflections	14995 *
<I/σ(I)>	7.4	3.4
Completeness [%]	91.5 *	94.4
Redundancy	6.1	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.9	18 *	CADMIUM CHLORIDE, MALATE/HCL, pH 4.9, VAPOR DIFFUSION, HANGING DROP, temperature 291.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir		55 (mM)
2	1	reservoir	malate	100 (mM)	pH4.9
3	1	drop	protein	10 (mg/ml)