6B09

Crystal structure of HsNUDT16 in complex with diADPR (soaked)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ DW
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-17
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5417
Spacegroup name	C 1 2 1
Unit cell lengths	113.395, 47.063, 75.792
Unit cell angles	90.00, 108.74, 90.00

Refinement procedure

Resolution	37.620 - 3.200
R-factor	0.2566
Rwork	0.256
R-free	0.27910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.842
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.000	60.000	3.260
High resolution limit [Å]	3.200	8.680	3.200
Rmerge	0.167	0.049	0.592
Rmeas	0.214	0.064	0.759
Rpim	0.131	0.041	0.469
Total number of observations	13751
Number of reflections	6140	315	320
<I/σ(I)>	6
Completeness [%]	91.4	85.8	95.5
Redundancy	2.2	2	2.1
CC(1/2)		0.991	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9.5	293	PEG 8000, CHES