6Y5S

Crystal structure of savinase at cryogenic conditions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91474
Spacegroup name	P 21 21 21
Unit cell lengths	47.078, 62.028, 74.951
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.500 - 0.950
R-factor	0.1415
Rwork	0.141
R-free	0.15490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cfy
RMSD bond length	0.005
RMSD bond angle	0.925
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.080	0.960
High resolution limit [Å]	0.950	0.950
Rmerge	0.073
Number of reflections	135716	7688
<I/σ(I)>	13.7
Completeness [%]	98.0
Redundancy	6.7
CC(1/2)	0.998	0.605

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	298	0.2 M NaBr, 0.1 M Bis Tris propane, 20% PEG3350