5ZMI

Crystal structure of APRT from Y. pseudotuberculosis in complex with adenine.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-29
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9677
Spacegroup name	C 1 2 1
Unit cell lengths	58.958, 78.650, 53.679
Unit cell angles	90.00, 115.20, 90.00

Refinement procedure

Resolution	48.570 - 2.050
R-factor	0.1876
Rwork	0.185
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mb6
RMSD bond length	0.013
RMSD bond angle	1.589
Data reduction software	MOSFLM
Data scaling software	Aimless (0.6.2)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.570	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.050	0.490
Rmeas	0.061	0.620
Rpim	0.034	0.375
Number of reflections	13665	1026
<I/σ(I)>	9.9
Completeness [%]	98.1	94.8
Redundancy	2.9	2.4
CC(1/2)	0.996	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	30% PEG4000, 0.1M Tris-Hcl pH 8.5, 0.2M Sodium Acetate with 5mM adenine and 5% ethylene glycol