3I58

Crystal structure of an O-methyltransferase (NcsB1) from neocarzinostatin biosynthesis in complex with S-adenosyl-L-homocysteine (SAH) and 2-hydroxy-7-methoxy-5-methyl naphthoic acid (NA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-04
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00000
Spacegroup name	P 65
Unit cell lengths	108.392, 108.392, 210.321
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.690
R-factor	0.212
Rwork	0.212
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tw2
RMSD bond length	0.006
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.800
High resolution limit [Å]	2.690	2.690
Rmerge	0.049	0.094
Number of reflections	38115
<I/σ(I)>	17.3	7
Completeness [%]	98.5
Redundancy	17.3	17.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	3.66 M Sodium formate, 10% Glycerol, 2 mM SAH, 2 mM NA, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K