5TYJ

alpha-esterase-7 in complex with (3-bromo-5-phenoxylphenyl)boronic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	48.582, 102.449, 224.353
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.261 - 1.750
R-factor	0.2004
Rwork	0.198
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ch3
RMSD bond length	0.008
RMSD bond angle	1.075
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.300	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.120	3.080
Number of reflections	57007
<I/σ(I)>	13.3	0.9
Completeness [%]	100.0	100
Redundancy	14.4	14.5
CC(1/2)		0.294

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	292	100 mM sodium acetate pH 4.6, 26% PEG 550 MME