5XEY

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	2014-12-24
Detector	MAR CCD 130 mm
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	75.195, 65.091, 136.861
Unit cell angles	90.00, 105.74, 90.00

Refinement procedure

Resolution	36.402 - 1.820
R-factor	0.2106
Rwork	0.208
R-free	0.25550
RMSD bond length	0.007
RMSD bond angle	1.091
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	1.890
High resolution limit [Å]	1.820	3.920	1.820
Rmerge	0.092	0.050	0.487
Rmeas	0.110	0.060	0.584
Rpim	0.060	0.033	0.319
Total number of observations	350376
Number of reflections	112355
<I/σ(I)>	9
Completeness [%]	98.3	99.2	96.4
Redundancy	3.1	3.2	3.1
CC(1/2)		0.993	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	289	0.1M Sodim Citrate pH5.5, 1M LiCl, 6% PEG6000