1NG4

Structure of ThiO (glycine oxidase) from Bacillus subtilis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 8-BM
Synchrotron site	APS
Beamline	8-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2002-01-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 61 2 2
Unit cell lengths	139.456, 139.456, 210.278
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 * - 2.300
R-factor	0.203
Rwork	0.203
R-free	0.24800 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.300 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.300
Rmerge	0.094 *	0.349 *
Total number of observations	647137 *
Number of reflections	51731 *
<I/σ(I)>	20.7
Completeness [%]	96.7	96.7 *
Redundancy	12.4 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.15	295	PEG MME 2000, HEPES, pH 7.15, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	PEG2000 MME	18 (%)
3	1	reservoir	HEPES	100 (mM)	pH7.15