9MHQ

G169V variant of Streptomyces coelicolor coproheme decarboxylase in complex with Monovinyl, Monopropionate Deuteroheme

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	2023-02-15
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1.0
Spacegroup name	P 63
Unit cell lengths	132.747, 132.747, 122.164
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.450 - 1.970
R-factor	0.1905
Rwork	0.190
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	8.639
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.040
High resolution limit [Å]	1.970	1.970
Number of reflections	86577	8617
<I/σ(I)>	13.7
Completeness [%]	97.9	99.9
Redundancy	8.9
CC(1/2)	0.990	0.564

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		291	Protein (500 uM) prepared with coproheme (15 mg/mL) in 100 mM HEPES/100 mM KCl pH7.5 buffer and 10 mM of KCN. Batch crystallization against a solution of 0.2 ammonium phosphate pH 7.0, 20% w/v polyethylene glycol 3,350, and 200mM betaine