6DE1

Crystal structure of the single mutant (D52N) of the full-length NT5C2 in the active state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-06
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	90.673, 126.257, 130.706
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.882 - 2.151
R-factor	0.1737
Rwork	0.170
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ddy
RMSD bond length	0.007
RMSD bond angle	1.007
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	COMO
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.882	2.190
High resolution limit [Å]	2.151	2.151
Rmerge	0.060	0.250
Rmeas	0.060	0.260
Rpim	0.020	0.100
Number of reflections	40999
<I/σ(I)>	43.1	8.5
Completeness [%]	100.0	100
Redundancy	7.4
CC(1/2)	0.990	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.5	293	0.1 M HEPES (pH 7.5), and 20% (w/v) PEG 1000, 0.1 M ammonium nitrate, 5 mM ATP, 5 mM IMP, 5 mM MgCl2