1R8O

Crystal structure of an unusual Kunitz-type trypsin inhibitor from Copaifera langsdorffii seeds

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-09-04
Detector	MARRESEARCH
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	58.710, 58.710, 93.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.280 - 1.830
R-factor	0.17
Rwork	0.168
R-free	0.21237
Structure solution method	SIR QUICK CRIO-SOAKING METHOD
RMSD bond length	0.019
RMSD bond angle	1.734
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.280	1.870
High resolution limit [Å]	1.830	1.830
Rmerge	0.089	0.508
Number of reflections	14387
<I/σ(I)>	23.6	3.3
Completeness [%]	95.7	97.6
Redundancy	8.2	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.3	291	25% PEG4000 in 0.1M sodium acetate buffer, pH 4.3, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	4.3	291	25% PEG4000 in 0.1M sodium acetate buffer, pH 4.3, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	4.3	291	25% PEG4000 in 0.1M sodium acetate buffer, pH 4.3, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	4.3	291	25% PEG4000 in 0.1M sodium acetate buffer, pH 4.3, VAPOR DIFFUSION, HANGING DROP, temperature 291K