3MI4

Bovine trypsin at 0.8 A resolution, non-restrained refinement

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.62
Spacegroup name	P 21 21 21
Unit cell lengths	54.220, 58.530, 66.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 0.800
Rwork	0.105
R-free	0.11230
Structure solution method	AB INITIO PHASING
RMSD bond length	0.031
RMSD bond angle	0.041
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	ACORN
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	0.830
High resolution limit [Å]	0.800	0.800
Rmerge	0.057	0.757
Number of reflections	220132
<I/σ(I)>	24.7	1.8
Completeness [%]	100.0	99.3
Redundancy	5.2	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Protein solution: 30 mg/ml, 5 mg/ml benzamidine, 3 mM CaCl2, 30 mM HEPES buffer pH 7.0. Well solution: 20% PEG8000, 200 mM Am2SO4, 100 mM cacodylate buffer pH 6.5, 15% glycerol. Protein and well solutions mixed 1:1, VAPOR DIFFUSION, HANGING DROP, temperature 293K