7JW9

Ternary cocrystal structure of alkanesulfonate monooxygenase MsuD from Pseudomonas fluorescens

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 61
Unit cell lengths	92.470, 92.470, 320.540
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.240 - 2.390
R-factor	0.1855
Rwork	0.184
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jv3
RMSD bond length	0.002
RMSD bond angle	0.427
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.240	46.240	2.450
High resolution limit [Å]	2.390	10.700	2.390
Rmerge	0.120	0.028	1.357
Rmeas	0.125	0.030	1.415
Rpim	0.035		0.398
Number of reflections	60776	709	4265
<I/σ(I)>	16.01	53.93	1.91
Completeness [%]	99.6	98.3	94.5
Redundancy	12.835	12.515	12.507
CC(1/2)	0.999	1.000	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291.15	PEG 3350, sodium succinate