3E8L

The Crystal Structure of the Double-headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-06-11
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	76.634, 110.863, 152.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.480
R-factor	0.19724
Rwork	0.194
R-free	0.24483
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j9n 1ava
RMSD bond length	0.011
RMSD bond angle	1.437
Data reduction software	AUTOMAR
Data scaling software	SCALA
Phasing software	PHASES
Refinement software	REFMAC (5.4.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.570
High resolution limit [Å]	2.480	2.480
Rmerge	0.125	0.478
Number of reflections	22790
<I/σ(I)>	9.1	2.1
Completeness [%]	99.7	99.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	291	0.1M sodium cacodylate pH6.5, 0.2M (NH4)2SO4 20% PEG 8000, EVAPORATION, temperature 291K