8SPP

Crystal structure of a heme enzyme RufO in rufomycin biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	77.686, 77.686, 137.143
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.870 - 1.890
R-factor	0.1948
Rwork	0.192
R-free	0.23580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r9c
RMSD bond length	0.006
RMSD bond angle	0.836
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.890	5.130	1.890
Rmerge	0.153	0.081	0.938
Rmeas	0.157	0.085	0.962
Rpim	0.036	0.022	0.204
Total number of observations	664064
Number of reflections	33478	1891	1552
<I/σ(I)>	5.7
Completeness [%]	96.7	97.5	91.9
Redundancy	19.8	16.8	17.3
CC(1/2)	0.986	0.996	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M sodium tartrate dibasic dihydrate and 20% (w/v) polyethylene glycol 3,350