6P0P

Human beta-tryptase co-crystal structure with 5-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-2-(3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-[1,1'-biphenyl]-3-yl)-2-hydroxy-2H-1,3,2-benzodioxaborol-2-uide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	298
Detector technology	CCD
Collection date	2013-01-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 31 2 1
Unit cell lengths	78.099, 78.099, 165.182
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.680 - 2.550
R-factor	0.18379
Rwork	0.180
R-free	0.24889
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zeb
RMSD bond length	0.013
RMSD bond angle	1.889
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.550	2.550
Number of reflections	19717	19717
<I/σ(I)>	12.9	2.4
Completeness [%]	100.0	100
Redundancy	7.8	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	1.9 mg/mL protein incubated with compound for 30 minutes on ice prior to setup with 30% PEG1500, 0.1 M sodium acetate, pH 4.6, 0.2 M ammonium sulfate