6BUR

Crystal structures of cyanuric acid hydrolase from Moorella thermoacetica complexed with barbituric 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	81.075, 89.121, 199.121
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.723 - 2.180
R-factor	0.1656
Rwork	0.163
R-free	0.21170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nq3
RMSD bond length	0.007
RMSD bond angle	0.747
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]	89.120	2.220
High resolution limit [Å]	2.180	2.180
Rmerge	0.122	0.941
Number of reflections	75417	4434
<I/σ(I)>	12.3	1.5
Completeness [%]	99.3	99.9
Redundancy	4.4	4.6
CC(1/2)	0.999	0.536

Crystallization Conditions

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