7V8S

Crystal structure of cyclohexanone monooxygenase from T. municipale mutant L437T complexed with NADP+ and FAD in space group of P1211

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)	0.97925
Spacegroup name	P 1 21 1
Unit cell lengths	61.122, 164.034, 62.052
Unit cell angles	90.00, 115.88, 90.00

Refinement procedure

Resolution	27.790 - 2.080
R-factor	0.1744
Rwork	0.172
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m10
RMSD bond length	0.005
RMSD bond angle	1.326
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	2.140
High resolution limit [Å]	2.080	5.700	2.100
Rmerge	0.104	0.059	0.355
Rmeas	0.125	0.070	0.426
Rpim	0.068	0.038	0.233
Number of reflections	64544	3249	3300
<I/σ(I)>	4.5
Completeness [%]	99.2	98.1	99.8
Redundancy	3.2	3.2	3.2
CC(1/2)		0.994	0.843

Crystallization Conditions

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