9MHR

G169L variant of Coproheme Decarboxylase from Streptomyces Coelicolor in complex with Monovinyl, Monopropionate Deuteroheme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-08
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	67.253, 77.184, 77.361
Unit cell angles	114.44, 98.16, 110.50

Refinement procedure

Resolution	41.100 - 1.500
R-factor	0.1666
Rwork	0.167
R-free	0.18190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	9.453
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	3.120	1.500
High resolution limit [Å]	1.450	2.480	1.450
Rmerge	0.060	0.051	0.347
Rmeas	0.072	0.061	0.414
Rpim	0.039	0.033	0.223
Total number of observations	712116
Number of reflections	210513	21317	19980
<I/σ(I)>	12.2
Completeness [%]	95.0	96.3	90.3
Redundancy	3.4	3.3	3.3
CC(1/2)	0.991	0.995	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293.15	12% PEG 3350, 100 mM sodium malonate