5T3H

bovine trypsin soaked with selenourea for 5 min

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-03
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	53.878, 56.640, 65.378
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.520 - 1.550
R-factor	0.13431
Rwork	0.132
R-free	0.18341
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.354
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	SHELXD
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.057	1.320
Number of reflections	29719
<I/σ(I)>	32.3	1.7
Completeness [%]	100.0	100
Redundancy	7.3	7.3
CC(1/2)	0.920	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	20% (w/v) PEG8000, 200 mM ammonium sulfate, 100 mM citrate buffer pH 6.5