4K1E

Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR

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	2011-04-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95369
Spacegroup name	P 1 21 1
Unit cell lengths	39.780, 63.306, 41.181
Unit cell angles	90.00, 115.66, 90.00

Refinement procedure

Resolution	37.120 - 1.300
R-factor	0.1412
Rwork	0.140
R-free	0.16960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bdg
RMSD bond length	0.008
RMSD bond angle	1.159
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]	37.120	37.120	1.180
High resolution limit [Å]	1.120	3.540	1.120
Rmerge	0.107	0.060	0.726
Number of reflections	70424
<I/σ(I)>	7.2	17.4	2.1
Completeness [%]	99.7	92.8	99.6
Redundancy	3.5	3.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	0.1M lithium sulfate, 0.1M sodium acetate, 30% PEG 8000 , pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K