8VYY

The crystal structure of MarE in complex with 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	2022-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	I 4 2 2
Unit cell lengths	196.119, 196.119, 113.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.850 - 2.450
R-factor	0.1783
Rwork	0.177
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.148
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.450	6.650	2.450
Rmerge	0.170	0.036	2.348
Rmeas	0.174	0.037	2.440
Rpim	0.034	0.007	0.643
Total number of observations	1010353
Number of reflections	40492	2190	1985
<I/σ(I)>	3.4
Completeness [%]	100.0	100	99.9
Redundancy	25	25.1	13.4
CC(1/2)	0.999	1.000	0.385

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295.15	Ethylene glycol (25% v/v)