5KOX

Structure of rifampicin monooxygenase complexed with rifampicin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2016-04-24
Detector	RDI CMOS_8M
Wavelength(s)	1.000
Spacegroup name	P 65 2 2
Unit cell lengths	81.439, 81.439, 287.354
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.793 - 1.800
R-factor	0.181
Rwork	0.180
R-free	0.21510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k2x
RMSD bond length	0.015
RMSD bond angle	1.510
Data reduction software	XDS
Data scaling software	Aimless (0.5.26)
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.470	57.470	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.065	0.027	0.453
Number of reflections	97168
<I/σ(I)>	36.3
Completeness [%]	98.4	98.3	83.9
Redundancy	18.8	15.1	12.8
CC(1/2)	1.000	1.000	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	The reservoir contained 17% (w/v) PEG 3350, 200 mM magnesium chloride, and 2.5% glycerol. The protein stock solution included 5 mM rifampicin