7Y8M

Structure of ScIRED-R2-V3 from Streptomyces clavuligerus in complex with 5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-08
Detector	Bruker PHOTON III
Wavelength(s)	1.34138
Spacegroup name	C 1 2 1
Unit cell lengths	137.456, 67.668, 140.764
Unit cell angles	90.00, 104.87, 90.00

Refinement procedure

Resolution	34.360 - 2.280
R-factor	0.195
Rwork	0.193
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oqy
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.300	2.380
High resolution limit [Å]	2.280	2.280
Rmerge	0.062	0.316
Number of reflections	57291	3621
<I/σ(I)>	13.88	2.98
Completeness [%]	99.9	99.9
Redundancy	4.94	3.81

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	12% Polyethylene glycol 8000, 0.1 M 2-(4-Morpholino) ethanesulfonic acid pH 6.0, 0.1M Calcium Acetate