7K64

Binary titrated soak structure of alkanesulfonate monooxygenase MsuD from Pseudomonas fluorescens with FMN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	94.010, 212.010, 94.460
Unit cell angles	90.00, 118.85, 90.00

Refinement procedure

Resolution	65.030 - 2.800
R-factor	0.2012
Rwork	0.199
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k14
RMSD bond length	0.002
RMSD bond angle	0.491
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]	106.080	106.080	2.870
High resolution limit [Å]	2.800	12.520	2.800
Rmerge	0.127	0.117	0.638
Rmeas	0.138	0.127	0.707
Number of reflections	78079	926	5561
<I/σ(I)>	8.54	14.35	2.51
Completeness [%]	97.9	97.7	94.9
Redundancy	6.19	6.957	5.322
CC(1/2)	0.989	0.976	0.867

Crystallization Conditions

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