1NC3

Crystal structure of E. coli MTA/AdoHcy nucleosidase complexed with formycin A (FMA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-01-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	51.100, 69.700, 127.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 * - 2.200
Rwork	0.198
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB code: 1JYS
RMSD bond length	0.012
RMSD bond angle	23.300 *
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *	2.340
High resolution limit [Å]	2.200	2.200
Rmerge	0.077 *	0.261 *
Total number of observations	170060 *
Number of reflections	29777 *
Completeness [%]	99.8 *	99.5 *
Redundancy	5.7 *	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	293	PEG 200, sodium acetate, sodium chloride, cobalt chloride, pH 4.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG200	37 (%(w/v))
2	1	reservoir	sodium acetate	100 (mM)	pH4.7
3	1	reservoir		100 (mM)
4	1	reservoir		8.0 (mM)
5	1	drop	protein	15 (mg/ml)
6	1	drop	FMA	1 (mM)	or 1mM MTT