6DDB

Crystal structure of the double mutant (D52N/R367Q) of NT5C2-537X in the basal state, Northeast Structural Genomics Consortium 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	2014-05-27
Detector	MARRESEARCH
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	143.126, 123.123, 90.314
Unit cell angles	90.00, 115.50, 90.00

Refinement procedure

Resolution	49.125 - 2.800
R-factor	0.2251
Rwork	0.217
R-free	0.29140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xcw
RMSD bond length	0.008
RMSD bond angle	1.002
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]	49.125	2.910
High resolution limit [Å]	2.800	2.800
Rmerge	0.090	0.390
Rmeas	0.090	0.420
Rpim	0.040	0.170
Number of reflections	38433	3812
<I/σ(I)>	24.4	5.7
Completeness [%]	98.9	98.2
Redundancy	6.1	6.1
CC(1/2)	0.980	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.6	293	100 mM sodium acetate trihydrate, 30% (v/v) 2-Methyl-2, 4-pentanediol, 20 mM calcium chloride dihydrate, and 5 mM MnCl2