5XE5

Discovery and structural analysis of a phloretin hydrolase from the opportunistic pathogen Mycobacterium abscessus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-06
Detector	MAR CCD 165 mm
Wavelength(s)	0.97852
Spacegroup name	P 1 21 1
Unit cell lengths	71.185, 63.118, 74.916
Unit cell angles	90.00, 103.33, 90.00

Refinement procedure

Resolution	36.786 - 2.170
R-factor	0.2037
Rwork	0.201
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hwp
RMSD bond length	0.008
RMSD bond angle	1.138
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.210
High resolution limit [Å]	2.170	5.890	2.170
Rmerge	0.086	0.048	0.351
Number of reflections	34081
<I/σ(I)>	6.1
Completeness [%]	97.7	99.2	83.1
Redundancy	3.3	3.3	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	289	0.1 M Na-cacodylate pH 5.0, 1 M LiCl, 6.8% PEG6000