1AET

VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (1-METHYLIMIDAZOLE)

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	290
Detector technology	AREA DETECTOR
Collection date	1993-09
Detector	SIEMENS
Spacegroup name	P 21 21 21
Unit cell lengths	105.200, 74.300, 45.400
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)	1cmq
Data reduction software	XENGEN
Data scaling software	XENGEN
Refinement software	XTALVIEW

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.010
High resolution limit [Å]	2.100	1.890
Rmerge	0.051	0.230
Number of reflections	21369
<I/σ(I)>	25.2	1.9
Completeness [%]	74.0	35
Redundancy	1.8	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	6	4 *	20% MPD, 40 MM PHOSPHATE PH 6.0. A SINGLE CRYSTAL OF W191G WAS SOAKED IN 50MM 1-METHYLIMIDAZOLE 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	protein	5 (mg/ml)
2	1	drop	potassium phosphate	50 (mM)
3	1	drop	MPD	20 (%(v/v))
4	1	reservoir	MPD	30 (%(v/v))