6DDY

Crystal structure of the double mutant (D52N/K359Q) of NT5C2-537X in the active state, Northeast Structural Genomics Target

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	2015-06-15
Detector	MARRESEARCH
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	91.480, 126.840, 130.188
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.425 - 1.803
R-factor	0.1868
Rwork	0.185
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ddh
RMSD bond length	0.006
RMSD bond angle	0.799
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]	45.425	1.860
High resolution limit [Å]	1.803	1.803
Rmerge	0.074	0.510
Number of reflections	69294	6902
<I/σ(I)>	44.1	2.7
Completeness [%]	99.4	100
Redundancy	13.3	13.5
CC(1/2)	0.980	0.920

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, 0.1 M ammonium bromide, 5 mM ATP, 5 mM IMP, and 5 mM MgCl2