1CI7

TERNARY COMPLEX OF THYMIDYLATE SYNTHASE FROM PNEUMOCYSTIS CARINII

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1993-03-15
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	66.160, 178.760, 54.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.600
R-factor	0.216 *
Rwork	0.221
R-free	0.29400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	C. NEOFORMANS TS
RMSD bond length	0.009 *
RMSD bond angle	1.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	CNS (0.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.127 *
Total number of observations	57081 *
Number of reflections	20517 *
<I/σ(I)>	5.9	2.06
Completeness [%]	81.2 *	69.3
Redundancy	3	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5 *		100 UM ENZYME, 2 MM DUMP, 2 MM CB3717, 1 MM DTT OVER 14.5 % PEG 8000, 0.25 M ( NH4)2SO4, 5 MM DTT, 0.1 M TRIS, PH 7.4

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	dUMP	2 (mM)
2	1	drop	CB3717	2 (mM)
3	1	drop	dithiothreitol	1 (mM)
4	1	reservoir	PEG8000	12.5 (%)
5	1	reservoir	ammonium sulfate	0.2 (M)
6	1	reservoir	Tris	100 (mM)	pH7.5
7	1	reservoir	dithiothreitol	1 (mM)