5ZNQ

Crystal structure of APRT from Y. pseudotuberculosis with bound adenine (P21 space group).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-29
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	48.685, 86.770, 48.688
Unit cell angles	90.00, 104.83, 90.00

Refinement procedure

Resolution	28.830 - 1.750
R-factor	0.166
Rwork	0.164
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mb6
RMSD bond length	0.017
RMSD bond angle	1.871
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	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.050	0.034	0.420
Rmeas	0.058	0.039	0.483
Rpim	0.028	0.019	0.234
Number of reflections	39740	2060	1987
<I/σ(I)>	12.9
Completeness [%]	98.3	98.5	99.5
Redundancy	4	4.1	4
CC(1/2)		0.996	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	30% PEG3350, 0.1M Tris-Hcl pH 8.5, 0.2M Sodium Acetate with 5mM adenine and 5% ethylene glycol