5J4S

alpha-chymotrypsin from bovine pancreas in complex with a modified Bowman-Birk inhibitor from soybean

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-22
Detector	MARRESEARCH
Wavelength(s)	1.54179
Spacegroup name	P 21 21 2
Unit cell lengths	74.745, 78.793, 48.003
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.850 - 2.103
R-factor	0.1929
Rwork	0.190
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j4q
RMSD bond length	0.002
RMSD bond angle	0.612
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.850	2.178
High resolution limit [Å]	2.103	2.103
Rmerge	0.120	0.576
Number of reflections	17085
<I/σ(I)>	13.92	2.23
Completeness [%]	98.0	93
Redundancy	7.1	5.1
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	10mM nickel chloride, 0.1M Tris-HCl, pH8.5, 20% (w/v) PEG MME 2000