3VEX

Crystal structure of the O-carbamoyltransferase TobZ H14N variant in complex with carbamoyl adenylate intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-23
Detector	RAYONIX MX-225
Wavelength(s)	0.9184
Spacegroup name	P 61 2 2
Unit cell lengths	98.648, 98.648, 280.229
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.626 - 1.900
R-factor	0.1687
Rwork	0.167
R-free	0.20330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ven
RMSD bond length	0.007
RMSD bond angle	1.024
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.630	20.000	2.000
High resolution limit [Å]	1.900	10.000	1.900
Rmerge	0.106	0.024	0.575
Number of reflections	64352	471	8982
<I/σ(I)>	15.56	49.26	3.74
Completeness [%]	99.8	99.4	100
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	289	100 mM HEPES, pH 7.4, 2 M ammonium sulfate, 2% PEG400, VAPOR DIFFUSION, HANGING DROP, temperature 289K