1AEQ

VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (2-ETHYLIMIDAZOLE)

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	290
Detector technology	AREA DETECTOR
Collection date	1994-11
Detector	SIEMENS
Spacegroup name	P 21 21 21
Unit cell lengths	108.000, 77.300, 51.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 2.100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aa4
Data reduction software	XENGEN
Data scaling software	XENGEN
Refinement software	XTALVIEW

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.020
High resolution limit [Å]	2.000 *	1.900
Rmerge	0.051 *	0.280
Number of reflections	30561
<I/σ(I)>	12.91	1.23
Completeness [%]	95.0 *	46
Redundancy	2	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	6	18 *	20% MPD, 40 MM PHOSPHATE PH 6.0. A SINGLE CRYSTAL OF W191G WAS SOAKED IN 50MM 2-ETHYLIMIDAZOLE IN 40% MPD AND 60 MM PHOSPHATE AT PH 4.5.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	MPD	8.5 (%(v/v))
2	1	drop	MES	200 (mM)
3	1	reservoir	MPD	25 (%)