6XCS

Erythromycin esterase mutant EreC H289N in its open conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-02
Detector	RAYONIX MX300HE
Wavelength(s)	1.03322
Spacegroup name	C 1 2 1
Unit cell lengths	95.367, 74.214, 129.290
Unit cell angles	90.00, 96.50, 90.00

Refinement procedure

Resolution	44.800 - 2.400
R-factor	0.2431
Rwork	0.240
R-free	0.28990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xcq
RMSD bond length	0.009
RMSD bond angle	1.318
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.15.1_3469)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.804	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.101
Rmeas	0.117
Rpim	0.059
Number of reflections	35225	3479
<I/σ(I)>	13.22
Completeness [%]	99.5
Redundancy	3.9
CC(1/2)	0.996	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295.15	0.1M sodium acetate pH 4.5, 5% (w/v) PEG 1000, 50% (v/v) ethylene glycol.