6DE3

Crystal structure of the double mutant (R39Q/D52N) of the full-length NT5C2 in the active state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-29
Detector	SBC-2
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	92.362, 129.098, 131.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.181 - 3.060
R-factor	0.1732
Rwork	0.167
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ddh
RMSD bond length	0.008
RMSD bond angle	0.988
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	COMO
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.181	3.120
High resolution limit [Å]	3.060	3.060
Rmerge	0.140	0.560
Rmeas	0.150	0.560
Rpim	0.070	0.250
Number of reflections	14798	872
<I/σ(I)>	9.8	2.9
Completeness [%]	99.2	99.9
Redundancy	4.7	4.7
CC(1/2)	0.960	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.5	293	100 mM HEPES (pH 7.5), 12% (w/v) PEG 3350, 5 mM ATP, 5 mM IMP, and 5 mM MgCl2