5WJI

Crystal structure of the F61S mutant of HsNUDT16

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 2M
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	113.779, 46.975, 72.313
Unit cell angles	90.00, 110.43, 90.00

Refinement procedure

Resolution	60.000 - 2.300
R-factor	0.2103
Rwork	0.207
R-free	0.27680
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	pdbid XX
RMSD bond length	0.013
RMSD bond angle	1.663
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.000	60.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.067	0.041	0.342
Rmeas	0.081	0.050	0.449
Rpim	0.045	0.028	0.286
Total number of observations	41814
Number of reflections	14950
<I/σ(I)>	14.5
Completeness [%]	90.8	97.5	47.9
Redundancy	2.8	2.9	1.4
CC(1/2)		0.997	0.758

Crystallization Conditions

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