3WHI

Crystal structure of unautoprocessed form of IS1-inserted Pro-subtilisin E

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	2013-04-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9
Spacegroup name	P 65 2 2
Unit cell lengths	135.202, 135.202, 151.606
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.400 - 2.400
R-factor	0.20156
Rwork	0.198
R-free	0.26957
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.854
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.400	2.400
Number of reflections	32656
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	0.2M Ammonium phosphate monobasic, 0.1M Tris-HCl, 50%(v/v) (+/-)-2-Methyl-2,4-pentadiol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K