6WK3

Engineered carbene transferase RmaNOD Q52V, putative nitric oxide dioxygenase from Rhodothermus marinus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.74035
Spacegroup name	C 1 2 1
Unit cell lengths	124.269, 102.472, 84.273
Unit cell angles	90.00, 98.53, 90.00

Refinement procedure

Resolution	41.670 - 2.450
R-factor	0.2096
Rwork	0.208
R-free	0.24700
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.735
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX (1.17.1_3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.650	2.538
High resolution limit [Å]	2.450	2.450
Rmerge	0.113	1.353
Rmeas	0.123	1.462
Rpim	0.064	0.790
Number of reflections	36944	3602
<I/σ(I)>	11.7	1.8
Completeness [%]	96.0	94.17
Redundancy	6.7	7.1
CC(1/2)	0.996	0.717

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	293	40 mM Cu(II)SO4, 0.1M HEPES pH 7.6, 1.2 M sodium acetate trihydrate