6DE2

Crystal structure of the double mutant (D52N/L375F) of the full-length NT5C2 in the active state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977
Spacegroup name	I 2 2 2
Unit cell lengths	91.530, 126.717, 130.198
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.935 - 2.100
R-factor	0.1563
Rwork	0.153
R-free	0.18360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ddk
RMSD bond length	0.006
RMSD bond angle	0.836
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]	48.935	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.080	0.530
Rmeas	0.090	0.550
Rpim	0.030	0.140
Number of reflections	44471
<I/σ(I)>	35.2	4.9
Completeness [%]	100.0	100
Redundancy	14.7	14.8
CC(1/2)	0.980	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		293	2M ammonium sulfate and 5% (v/v) 2-proponal, 5 mM ATP, 5 mM IMP, and 5 mM MgCl2