6DDH

Crystal structure of the double mutant (D52N/R367Q) of NT5C2-537X in the active state, Northeast Structural Genomics Target

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-14
Detector	MARRESEARCH
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	91.916, 127.762, 130.305
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.661 - 2.350
R-factor	0.1859
Rwork	0.182
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xcw
RMSD bond length	0.007
RMSD bond angle	0.834
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]	48.661	2.390
High resolution limit [Å]	2.350	2.350
Rmerge	0.090	0.480
Rmeas	0.100	0.520
Rpim	0.040	0.200
Number of reflections	32593	1622
<I/σ(I)>	28	4
Completeness [%]	100.0	99.9
Redundancy	7.4	6.8
CC(1/2)	0.980	0.980

Crystallization Conditions

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