1BQ2

E. COLI THYMIDYLATE SYNTHASE MUTANT N177A

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1996-11
Detector	RIGAKU
Spacegroup name	I 21 3
Unit cell lengths	133.060, 133.060, 133.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.200
R-factor	0.147 *
Rwork	0.172
R-free	0.24800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tjs
RMSD bond length	0.014 *
RMSD bond angle	3.140 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.843)
Refinement software	X-PLOR (3.843)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.120 *	0.359 *
Total number of observations	82403 *
Number of reflections	10903 *
<I/σ(I)>	17.2	3.4
Completeness [%]	85.0 *	74.7 *
Redundancy	7.1	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.8		Stout, T.J., (1998) Structure, 6, 839. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4.2 (mg/ml)
2	1	drop	ddUrd	0.38 (mM)
3	1	drop	dithiothreitol	3.8 (mM)
4	1	drop	ammonium sulfate	1.2 (M)
5	1	drop	potassium phosphate	20 (mM)
6	1	reservoir	ammonium sulfate	2.4 (M)
7	1	reservoir	dithiothreitol	1.0 (mM)