4HX2

Crystal structure of Streptomyces caespitosus sermetstatin in complex with Bacillus licheniformis subtilisin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	183.969, 83.624, 77.617
Unit cell angles	90.00, 110.78, 90.00

Refinement procedure

Resolution	32.940 - 2.250
R-factor	0.1772
Rwork	0.177
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sbc 4hwx
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall
Low resolution limit [Å]	48.600
High resolution limit [Å]	2.250
Rmerge	0.097
Number of reflections	52346
<I/σ(I)>	13.2
Completeness [%]	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.1 M cacodylate, 0.2 M zinc acetate dihydrate, 10% (v/v) 2-propanol, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K