6XCQ

Erythromycin esterase EreC, mutant H289N in its closed conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-07
Detector	Bruker PHOTON II
Wavelength(s)	1.3418
Spacegroup name	C 2 2 21
Unit cell lengths	68.366, 92.678, 125.795
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.150 - 2.000
Rwork	0.171
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b55
RMSD bond length	0.007
RMSD bond angle	0.881
Data reduction software	PROTEUM PLUS
Data scaling software	PROTEUM PLUS
Phasing software	PHASER
Refinement software	PHENIX (1.15.1_3469)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.152	2.072
High resolution limit [Å]	2.000	2.000
Rmerge	0.032
Number of reflections	27238	2699
<I/σ(I)>	35.24	8.61
Completeness [%]	99.2
Redundancy	2
CC(1/2)	0.985	0.981

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	295	0.1M phosphate-citrate pH 4.2, 5% (w/v) PEG 3000, 25% (v/v) 1,2-propanediol, 10% (v/v) glycerol