7V8R

Crystal structure of cyclohexanone monooxygenase from T. municipale mutant L437T complexed with NADP+ and FAD in space group of C2221

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-05-29
Detector	RAYONIX MX300HE
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	68.517, 113.787, 155.983
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.460 - 1.764
R-factor	0.156
Rwork	0.154
R-free	0.18640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m10
RMSD bond length	0.012
RMSD bond angle	1.690
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.7.03)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.764	4.800	1.770
Rmerge	0.127	0.060	0.491
Rmeas	0.132	0.063	0.513
Rpim	0.036	0.017	0.147
Number of reflections	58633	3091	2886
<I/σ(I)>	4.8
Completeness [%]	97.4	96.1	96.9
Redundancy	13.1	13.1	11.8
CC(1/2)		0.998	0.958

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.6	298	PEG 4000