3VF4

Crystal structure of the O-carbamoyltransferase TobZ S530A variant in complex with carbamoyl phosphate and ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-08-26
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	99.247, 99.247, 280.444
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.304 - 2.400
R-factor	0.1739
Rwork	0.171
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ven
RMSD bond length	0.007
RMSD bond angle	1.088
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]	29.476	30.000	2.500
High resolution limit [Å]	2.400	20.000	2.400
Rmerge	0.119	0.320	0.451
Number of reflections	32764	46	3640
<I/σ(I)>	13.99	5.66	4.17
Completeness [%]	99.4	78	98.2
Redundancy	5.8

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