6BUP

Crystal structures of cyanuric acid hydrolase from Moorella thermoacetica complexed with cyanuric acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	81.070, 89.420, 198.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	99.275 - 1.880
R-factor	0.1485
Rwork	0.148
R-free	0.18080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nq3
RMSD bond length	0.010
RMSD bond angle	0.987
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.13rc2_2981: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.280	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.089	1.249
Number of reflections	117898	5831
<I/σ(I)>	6.7
Completeness [%]	100.0	99.8
Redundancy	13.9	1.5
CC(1/2)		0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	20%PEG3350, 100mM CaCl2