5TYP

alpha-esterase-7 in complex with (3-bromo-4-methylphenyl)boronic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-27
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	48.464, 101.796, 224.651
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.715 - 1.880
R-factor	0.2234
Rwork	0.220
R-free	0.28330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ch3
RMSD bond length	0.009
RMSD bond angle	1.163
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]	37.700	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.160	2.500
Number of reflections	45621
<I/σ(I)>	11.9	1.1
Completeness [%]	99.9	98.3
Redundancy	13.4	10.9
CC(1/2)		0.398

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	292	100 mM sodium acetate pH 5.2, 19% PEG 550 MME