3VER

Crystal structure of the O-carbamoyltransferase TobZ 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	2011-09-15
Detector	RAYONIX MX-225
Wavelength(s)	0.9184
Spacegroup name	P 61 2 2
Unit cell lengths	99.262, 99.262, 281.323
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.491 - 2.340
R-factor	0.1718
Rwork	0.169
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ven
RMSD bond length	0.007
RMSD bond angle	1.057
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]	32.500	32.500	2.400
High resolution limit [Å]	2.340	10.460	2.340
Rmerge	0.090	0.012	0.612
Number of reflections	35505	477	2560
<I/σ(I)>	16.18	57.03	2.53
Completeness [%]	99.7	93.7	100
Redundancy	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	289	1.6 M sodium potassium tartrate, 0.1 M MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K