6KV2

Crystal structure of trypsin inhibitor 1 from Senna obtusifolia

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	64.586, 84.753, 126.644
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.603 - 2.003
R-factor	0.1867
Rwork	0.186
R-free	0.22110
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.825
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	HKL-3000
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.930
High resolution limit [Å]	1.900	1.900
Number of reflections	55444	2675
<I/σ(I)>	12.6
Completeness [%]	100.0
Redundancy	11.9
CC(1/2)	0.989	0.618

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.8M Ammonium Sulphate 0.1M Bis-Tris pH5.5