6KFW

The cytochrome P450 enzyme CxnD for C-S bond formation in chuangxinmycin biosynthesis

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	2019-03-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	70.460, 76.291, 80.029
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.880 - 2.000
R-factor	0.1851
Rwork	0.182
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2whw
RMSD bond length	0.017
RMSD bond angle	2.588
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.175	0.634
Rpim	0.051	0.198
Number of reflections	29784	1312
<I/σ(I)>	13.9	2.8
Completeness [%]	100.0	100
Redundancy	12.7	10.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.8M ammonium sulfate