6JDK

Crystal structure of Baeyer-Villiger monooxygenase from Parvibaculum lavamentivorans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	90.831, 55.049, 118.099
Unit cell angles	90.00, 95.25, 90.00

Refinement procedure

Resolution	19.880 - 2.495
R-factor	0.2103
Rwork	0.207
R-free	0.26950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w4x
RMSD bond length	0.009
RMSD bond angle	1.167
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.495	2.500
Rpim	0.097	0.378
Number of reflections	39987	1830
<I/σ(I)>	2.8
Completeness [%]	98.1
Redundancy	5.6
CC(1/2)	0.977	0.638

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		295	0.1 M 3-(N-morpholino)propanesulfonic acid (pH 7.5), 0.04 M calcium acetate, and 24% (w/v) PEG 3000