5ZC7

Crystal structure of APRT from Y. pseudotuberculosis with bound adenine (P63 space group).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-29
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.9677
Spacegroup name	P 63
Unit cell lengths	121.074, 121.074, 50.035
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.1618
Rwork	0.160
R-free	0.19190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mb6
RMSD bond length	0.027
RMSD bond angle	2.413
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.122	0.052	0.681
Rmeas	0.128	0.054	0.734
Rpim	0.039	0.016	0.264
Total number of observations	299633
Number of reflections	28327	1499	1332
<I/σ(I)>	6.3
Completeness [%]	99.5	99.7	96
Redundancy	10.6	11.6	6.7
CC(1/2)		0.998	0.750

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, 1mM Nickel Chloride and 5% ethylene glycol