5TYM

alpha-esterase-7 in complex with [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic 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	49.145, 100.789, 223.966
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.017 - 1.840
R-factor	0.2309
Rwork	0.228
R-free	0.28720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ch3
RMSD bond length	0.008
RMSD bond angle	1.086
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]	38.000	1.880
High resolution limit [Å]	1.840	1.840
Rmerge		2.480
Number of reflections	48767
<I/σ(I)>	12.4	1.1
Completeness [%]	99.9	99.9
Redundancy	11.9	10.9
CC(1/2)		0.326

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	292	100 mM sodium acetate pH 5.1, 15% PEG 550 MME