6DDL

Crystal structure of the single mutant (D52N) of NT5C2-Q523X in the basal 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	2016-05-28
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	143.446, 123.634, 91.251
Unit cell angles	90.00, 115.51, 90.00

Refinement procedure

Resolution	49.438 - 2.260
R-factor	0.1991
Rwork	0.194
R-free	0.24320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ddc
RMSD bond length	0.007
RMSD bond angle	0.887
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]	49.440	2.310
High resolution limit [Å]	2.260	2.260
Rmerge	0.120	0.540
Rmeas	0.130	0.540
Rpim	0.050	0.200
Number of reflections	67088
<I/σ(I)>	21.4	3.2
Completeness [%]	99.9
Redundancy	7.5	7.1
CC(1/2)	0.950	0.960

Crystallization Conditions

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