5T13

Structure of the Cyanuric Acid Hydrolase TrzD Reveals Product Exit Channel

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03322
Spacegroup name	I 2 2 2
Unit cell lengths	67.591, 90.686, 120.075
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.450 - 2.190
R-factor	0.1542
Rwork	0.152
R-free	0.20030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bvq
RMSD bond length	0.010
RMSD bond angle	1.012
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.450	2.260
High resolution limit [Å]	2.140	2.190
Rmerge	0.080	0.565
Number of reflections	19361
<I/σ(I)>	17.2	2.6
Completeness [%]	99.8	97.9
Redundancy	5.5
CC(1/2)	0.998	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	0.05 M Ammonium sulfate, 0.05 M BIS-TRIS pH 6.2, 30% Pentaerythritol ethoxylate