1OX4

TOWARDS UNDERSTANDING THE MECHANISM OF THE COMPLEX CYCLIZATION REACTION CATALYZED BY IMIDAZOLE GLYCEROPHOSPHATE SYNTHASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	AREA DETECTOR
Spacegroup name	P 21 21 21
Unit cell lengths	98.500, 112.000, 115.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.2281
Rwork	0.228
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jvn
RMSD bond length	0.006
RMSD bond angle	1.260 *
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.098	0.330
Number of reflections	45173
<I/σ(I)>	16.7	3
Completeness [%]	99.8	99.8
Redundancy	6.5	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	20 *	Chaudhuri, B.N., (2001) Structure, 9, 987. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	ammonium sulfate	0.2 (M)
3	1	reservoir	PEG5000 MME	22-28 (%)
4	1	reservoir	MES	0.1 (M)	pH6.5-7.0