4TPY

High throughput screening using acoustic droplet ejection to combine protein crystals and chemical libraries on crystallization plates at high density

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9198
Spacegroup name	P 21 21 21
Unit cell lengths	53.677, 58.443, 66.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.950 - 1.300
R-factor	0.14356
Rwork	0.142
R-free	0.17227
RMSD bond length	0.025
RMSD bond angle	2.361
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.064	0.425
Number of reflections	44900
<I/σ(I)>	27.41	1.07
Completeness [%]	90.4	33.2
Redundancy	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	295	30mg/ml trypsin and 10mg/ml benzamidine in buffer (10mM CaCl2, 20mM HEPES pH 7.0) is combined with 1x precipitant (20% PEG 8000, 20mM ammonium s., 100 mM Bis Tris pH 7.0). Vapour diffusion against 2x precipitant (40% PEG 8000, 40mM ammonium s., 200mM Bis Tris pH 7.0).