7Y8N

Structure of ScIRED-R3-V4 from Streptomyces clavuligerus in complex with 5-(2,5-difluorophenyl)-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	P 21 21 21
Unit cell lengths	66.531, 80.988, 93.028
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.130 - 2.200
R-factor	0.1763
Rwork	0.174
R-free	0.20940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oqy
Data reduction software	SADABS
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.130	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.073	0.204
Rmeas	0.085
Rpim	0.038
Number of reflections	49197	3164
<I/σ(I)>	13.18
Completeness [%]	99.7	98.8
Redundancy	4.85	4.29
CC(1/2)	0.998	0.969

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	Ammonium Acetate,Sodium Acetate trihydrate,Polyethylene Glycol 4000, Glycerol