3FIL

Structural and energetic determinants for hyperstable variants of GB1 obtained from in-vitro evolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	110
Detector technology	CCD
Collection date	2006-03-06
Detector	RAYONIX MX-225
Wavelength(s)	0.88561
Spacegroup name	P 21 21 21
Unit cell lengths	29.694, 38.930, 83.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.466 - 0.880
R-factor	0.125
Rwork	0.124
R-free	0.14930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pga
RMSD bond length	0.013
RMSD bond angle	0.027
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.466	0.980
High resolution limit [Å]	0.842	0.840
Rmerge	0.074	0.481
Number of reflections	86548
<I/σ(I)>	13.26	2.56
Completeness [%]	97.3	84.8
Redundancy	7.08	5.82

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293.15	protein solution: 50mM sodium acetate pH 5.6, 50mg/ml protein. reservoir solution: 25% PEG 3350, 0.1M citric acids pH 3.5. Drop 400nl protein solution & 400nl reservoir solution, 80 micro-l reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K