1OT6

CRYOTRAPPED CRYSTAL STRUCTURE OF THE E46Q MUTANT OF PHOTOACTIVE YELLOW PROTEIN UNDER CONTINUOUS ILLUMINATION AT 110K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	110
Detector technology	CCD
Collection date	2001-02-26
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 63
Unit cell lengths	66.186, 66.186, 40.504
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 0.950
R-factor	0.144
Rwork	0.143
R-free	0.16100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.610
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	0.980
High resolution limit [Å]	0.950	0.950
Rmerge	0.046	0.254
Number of reflections	63595
<I/σ(I)>	26.5	26.5
Completeness [%]	93.5	78.5
Redundancy	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7		ammonium sulphate, sodium phosphate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 110K
1	VAPOR DIFFUSION, HANGING DROP	7		ammonium sulphate, sodium phosphate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 110K