1FHI

SUBSTRATE ANALOG (IB2) COMPLEX WITH THE FRAGILE HISTIDINE TRIAD PROTEIN, FHIT

Experimental procedure

Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	98
Detector technology	CCD
Collection date	1997-03-10
Spacegroup name	P 61 2 2
Unit cell lengths	50.728, 50.728, 268.513
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 3.100
R-factor	0.241
Rwork	0.241
R-free	0.31400
Structure solution method	REFINEMENT
Starting model (for MR)	1fit
RMSD bond length	0.011
RMSD bond angle	27.200 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.851)
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.900	3.210
High resolution limit [Å]	3.100	3.100
Rmerge	0.097 *	0.084 *
Number of reflections	2965
<I/σ(I)>	10.2	8.5
Completeness [%]	68.3	39.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7.5		FHIT PROTEIN (13.4 MG/ML) WAS COCRYSTALLIZED WITH 2.5 MOLAR EQUIVALENTS OF IB2 BY MIXING WITH AN EQUAL VOLUME (2.5 - 4 MICROLITERS) OF 2 M AMMONIUM SULFATE, 4% PEG 400 0.1 M NA HEPES PH 7.5 ON A SILICONIZED COVERSLIP WHICH WAS SEALED OVER A 0.8 ML VOLUME OF THE SAME SOLUTION FOR 1 - 4 WEEKS AT ROOM TEMPERATURE., vapor diffusion - hanging drop

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	ammonium sulfate	2 (M)
2	1	1	PEG400	4 (%)
3	1	1	Na HEPES	0.1 (M)