1C3E

NEW INSIGHTS INTO INHIBITOR DESIGN FROM THE CRYSTAL STRUCTURE AND NMR STUDIES OF E. COLI GAR TRANSFORMYLATE IN COMPLEX WITH BETA-GAR AND 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	94
Detector technology	IMAGE PLATE
Collection date	1997-07-10
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	40.250, 112.790, 46.960
Unit cell angles	90.00, 101.50, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.227
Rwork	0.227
R-free	0.26300
RMSD bond length	0.011
RMSD bond angle	1.500
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.083	0.421
Number of reflections	23742	2338 *
<I/σ(I)>	13
Completeness [%]	99.2	99.3
Redundancy	2.9	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	295	PEG 3350, Imidazole malate, calcium chloride, MPD, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 22.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20 (mg/ml)
2	1	reservoir	PEG3350	18 (%(v/v))
3	1	reservoir	imidazole/malate	0.1 (M)
4	1	reservoir		0.15 (M)
5	1	reservoir	MPD	4 (%(v/v))