5ZOC

Crystal structure of APRT from Y. pseudotuberculosis with bound adenine (C2 space group).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-09-01
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5417
Spacegroup name	C 1 2 1
Unit cell lengths	58.714, 77.873, 54.074
Unit cell angles	90.00, 112.61, 90.00

Refinement procedure

Resolution	49.920 - 1.980
R-factor	0.1999
Rwork	0.198
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mb6
RMSD bond length	0.008
RMSD bond angle	1.179
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.010
High resolution limit [Å]	1.980	5.371	1.980
Rmerge	0.034	0.030	0.149
Rmeas	0.039	0.034	0.173
Rpim	0.017	0.015	0.085
Number of reflections	15046	795	512
<I/σ(I)>	42.5
Completeness [%]	95.9	98.4	63.9
Redundancy	5	4.7	3.4
CC(1/2)		0.997	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	25% PEG3350, 0.1M Tris-Hcl pH 8.5, 0.2M Sodium Acetate with 5mM adenine and 5% ethylene glycol