7WWF

Crystal structure of BioH3 from Mycolicibacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-09-26
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	91.668, 65.830, 172.809
Unit cell angles	90.00, 97.76, 90.00

Refinement procedure

Resolution	45.630 - 2.270
R-factor	0.1906
Rwork	0.189
R-free	0.22210
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	AutoSol
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.830	90.830	2.390
High resolution limit [Å]	2.270	7.180	2.270
Rmerge	0.085	0.041	0.573
Rmeas	0.101	0.049	0.674
Rpim	0.054	0.026	0.351
Total number of observations	319239	10564	49137
Number of reflections	93409	3087	13725
<I/σ(I)>	11.9	32.8	2.3
Completeness [%]	98.5	97.4	100
Redundancy	3.4	3.4	3.6
CC(1/2)	0.996	0.997	0.825

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8	289	PEG 3350, Citric acid