1JMG

CONTRIBUTIONS OF ORIENTATION AND HYDROGEN BONDING TO CATALYSIS IN ASN-229 MUTANTS OF THYMIDYLATE SYNTHASE

Experimental procedure

Detector technology	IMAGE PLATE
Collection date	1994-04-09
Detector	RIGAKU
Spacegroup name	P 61 2 2
Unit cell lengths	78.700, 78.700, 230.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	7.000 - 2.500 *
R-factor	0.2
Rwork	0.200
R-free	0.27100
RMSD bond length	0.009
RMSD bond angle	25.000 *
Data reduction software	R-AXIS (II)
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.200
Rmerge	0.107
Total number of observations	85655 *
Number of reflections	20857
Completeness [%]	92.0
Redundancy	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7 *		pH 7.4

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	3.5-6.0 (mg/ml)
2	1	drop	dUMP	2-20 (mM)	or dCMP
3	1	drop	potassium phosphate	40 (mM)
4	1	drop	dithiothreitol	1 (mM)
5	1	drop	ammonium sulfate	1-2 (%sat)
6	1	reservoir	phosphate
7	1	reservoir	dithiothreitol
8	1	reservoir	EDTA