3VV2

Crystal structure of complex form between S324A-subtilisin and mutant Tkpro

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	65.051, 68.583, 74.054
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.120 - 1.830
R-factor	0.22103
Rwork	0.218
R-free	0.26806
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2z30
RMSD bond length	0.024
RMSD bond angle	1.823
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.830	1.830
Number of reflections	28926
Completeness [%]	96.7	93.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M Sodium cacodylate, 0.2M Zinc acetate, 2% PEG4000, pH6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K