6DE0

Crystal structure of the single mutant (D52N) of NT5C2-Q523X in the active state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-27
Detector	RAYONIX MX325HE
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	91.063, 126.649, 130.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.939 - 2.050
R-factor	0.1697
Rwork	0.166
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ddy
RMSD bond length	0.006
RMSD bond angle	0.805
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]	48.939	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.057	0.430
Rmeas	0.072	0.460
Rpim	0.027	0.170
Number of reflections	47644	2371
<I/σ(I)>	36.6	4.3
Completeness [%]	100.0	100
Redundancy	7.4	7.4
CC(1/2)	0.980	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	293	2M ammonium sulfate and 5% (v/v) 2-proponal