5W6Z

Crystal structure of the H24W mutant of HsNUDT16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	50.117, 119.438, 65.777
Unit cell angles	90.00, 90.69, 90.00

Refinement procedure

Resolution	50.000 - 2.610
R-factor	0.2131
Rwork	0.208
R-free	0.30320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w6x
RMSD bond length	0.014
RMSD bond angle	1.808
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.124	0.071	0.261
Rmeas	0.150	0.088	0.324
Rpim	0.083	0.050	0.189
Total number of observations	64806
Number of reflections	21134
<I/σ(I)>	8
Completeness [%]	90.1	90.2	52.4
Redundancy	3.1	2.9	2.4
CC(1/2)		0.992	0.919

Crystallization Conditions

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