9S2T

Carbamoyl transferase NovN involved in Novobiocin biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9507
Spacegroup name	I 2 2 2
Unit cell lengths	108.500, 113.260, 166.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.173 - 2.240
Rwork	0.160
R-free	0.20000
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	1.511
Data reduction software	MOSFLM
Data scaling software	Aimless (0.8.2)
Phasing software	SHELXDE
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.950	46.950	2.310
High resolution limit [Å]	2.240	8.960	2.240
Rmerge	0.060	0.033	0.223
Rmeas	0.071	0.040	0.279
Rpim	0.039	0.021	0.165
Number of reflections	46701	836	3124
<I/σ(I)>	17.2	33.3	4.2
Completeness [%]	94.1	97	69.2
Redundancy	5.6	6	3.3
CC(1/2)	0.998	0.998	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	291	NULL