1JTK

Crystal structure of cytidine deaminase from Bacillus subtilis in complex with the inhibitor tetrahydrodeoxyuridine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2001-02-01
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	75.086, 66.142, 55.476
Unit cell angles	90.00, 115.92, 90.00

Refinement procedure

Resolution	19.920 - 2.040
R-factor	0.207 *
Rwork	0.207
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ctt
RMSD bond length	0.005
RMSD bond angle	23.500 *
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.080
High resolution limit [Å]	2.030 *	2.030
Rmerge	0.079 *	0.195 *
Total number of observations	214942 *
Number of reflections	15867 *
<I/σ(I)>	17.4	5.1
Completeness [%]	98.4	78.7
Redundancy	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6 *	295	26% 2-methyl-2,4-pentanediol, 10mM calcium chloride, 0.1M sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4.5 (mg/ml)
2	1	drop	THU	5 (mM)
3	1	drop	Tris-HCl	20 (mM)	pH7.6
4	1	reservoir	MPD	26 (%)
5	1	reservoir		10 (mM)
6	1	reservoir	sodium acetate	0.1 (M)	pH4.6