6QRU

X-ray radiation dose series on xylose isomerase - 2.01 MGy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2004-05-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.954, 0.855
Spacegroup name	I 2 2 2
Unit cell lengths	92.542, 97.544, 102.537
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.256 - 1.170
R-factor	0.1019
Rwork	0.101
R-free	0.11930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qrr
RMSD bond length	0.009
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX ((1.14_3247: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.700	1.190
High resolution limit [Å]	1.170	1.170
Rmeas	0.086	0.539
Number of reflections	154295
<I/σ(I)>	11.1
Completeness [%]	99.4
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	2-propanol, ethylene glycol, HEPES, magnesium chloride