4K8Y

Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with Sunflower Trypsin Inhibitor (SFTI-1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.82660
Spacegroup name	P 1 21 1
Unit cell lengths	31.927, 75.747, 39.743
Unit cell angles	90.00, 95.73, 90.00

Refinement procedure

Resolution	29.296 - 1.000
R-factor	0.1511
Rwork	0.150
R-free	0.17020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bdg
RMSD bond length	0.006
RMSD bond angle	1.212
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.300	29.300	1.050
High resolution limit [Å]	1.000	3.160	1.000
Rmerge	0.095	0.083	0.435
Number of reflections	100687
<I/σ(I)>	8.7	16.3	2.7
Completeness [%]	90.1	92.6	84.9
Redundancy	4	3.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	293	0.2M Lithium Sulfate, 0.1M Sodium Acetate, 20%(w/v) PEG 8000, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K