7K14

Ternary soak structure of alkanesulfonate monooxygenase MsuD from Pseudomonas fluorescens with FMN and methanesulfonate

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 1 21 1
Unit cell lengths	94.000, 211.930, 94.350
Unit cell angles	90.00, 119.05, 90.00

Refinement procedure

Resolution	81.160 - 2.750
R-factor	0.1736
Rwork	0.172
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jv3
RMSD bond length	0.006
RMSD bond angle	0.762
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]	82.210	82.210	2.820
High resolution limit [Å]	2.750	12.300	2.750
Rmerge	0.083
Rmeas	0.091
Rpim	0.037
Number of reflections	82800	962	5987
<I/σ(I)>	11.7
Completeness [%]	99.1	98.2	97
Redundancy	5.8		5.9
CC(1/2)	0.998	0.997	0.700

Crystallization Conditions

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