3I6N

Mode of Binding of the Tuberculosis Prodrug Isoniazid to Peroxidases: Crystal Structure of Bovine Lactoperoxidase with Isoniazid at 2.7 Resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	283
Detector technology	IMAGE PLATE
Collection date	2009-01-20
Detector	MARRESEARCH
Wavelength(s)	1.5414
Spacegroup name	P 1 21 1
Unit cell lengths	54.490, 80.550, 77.780
Unit cell angles	90.00, 102.66, 90.00

Refinement procedure

Resolution	75.810 - 2.700
R-factor	0.2055
Rwork	0.205
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gc1
RMSD bond length	0.010
RMSD bond angle	1.800
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.810	2.800
High resolution limit [Å]	2.700	2.700
Number of reflections	17002
<I/σ(I)>	4.2	2
Completeness [%]	93.7	96.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	0.2M Ammonium iodide, PEG3350, pH6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K