8K74

A novel monooxygenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	73.235, 59.614, 79.715
Unit cell angles	90.00, 98.84, 90.00

Refinement procedure

Resolution	41.540 - 1.970
R-factor	0.1852
Rwork	0.183
R-free	0.22150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.007
RMSD bond angle	0.942
Data reduction software	HKL-3000 (7.21)
Data scaling software	HKL-3000 (7.21)
Phasing software	PHASER (2.7.0)
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.540	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.106	0.068
Number of reflections	44419	2618
<I/σ(I)>	8.5
Completeness [%]	92.7
Redundancy	1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289.15	1.0 M Ammonium sulfate, 0.1 M HEPES pH7.0, 0.5% w/v Polyethylene glycol 8000.