9CA3

Crystal structure of MarE C280S in complex with cyanide bound heme and its native substrate, beta-methyl-L-tryptophan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	71.030, 112.961, 83.338
Unit cell angles	90.00, 111.25, 90.00

Refinement procedure

Resolution	43.240 - 1.890
R-factor	0.1942
Rwork	0.193
R-free	0.24090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.106
Data reduction software	DENZO
Data scaling software	HKL-3000
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

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	0.160	0.124	1.089
Rmeas	0.173	0.134	1.186
Rpim	0.066	0.051	0.462
Total number of observations	612990
Number of reflections	94295	4900	4163
<I/σ(I)>	4.1
Completeness [%]	96.6	98.3	85.2
Redundancy	6.5	6.8	5.8
CC(1/2)	0.977	0.988	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	289	8% Tacsimate pH 6.0, 20% PEG 3350