6DD3

Crystal structure of the double mutant (D52N/D407A) of NT5C2-537X in the active state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-21
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	90.912, 126.500, 130.183
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.252 - 1.980
R-factor	0.1693
Rwork	0.166
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.770
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]	48.820	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.910	0.480
Rmeas	0.930	0.500
Rpim	0.020	0.140
Number of reflections	69431	3435
<I/σ(I)>	25.1	4.6
Completeness [%]	99.9	100
Redundancy	12.1	11.8
CC(1/2)	0.980	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		293	2 M Ammonium sulfate and 5% 2-propanol