7V8O

Crystal structure of cyclohexanone monooxygenase from T. municipale mutant L437T complexed with NADP+ and FAD in space group of P21221

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	P 21 2 21
Unit cell lengths	68.301, 112.522, 156.405
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.150 - 2.720
R-factor	0.2228
Rwork	0.220
R-free	0.28070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m10
RMSD bond length	0.004
RMSD bond angle	1.310
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	2.800
High resolution limit [Å]	2.720	7.460	2.750
Rmerge	0.143	0.069	0.486
Rmeas	0.149	0.072	0.506
Rpim	0.041	0.020	0.139
Number of reflections	32723	1805	1579
<I/σ(I)>	4.3
Completeness [%]	99.6	100	98.8
Redundancy	12.6	13	12.7
CC(1/2)		0.998	0.975

Crystallization Conditions

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