2FHI

SUBSTRATE ANALOG (IB2) COMPLEX WITH THE HIS 96 ASN SUBSTITUTION OF 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	1997-12-22
Detector	ADSC
Spacegroup name	P 61 2 2
Unit cell lengths	50.460, 50.460, 268.950
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	6.000 - 2.600
R-factor	0.241
Rwork	0.241
R-free	0.27800
Structure solution method	REFINEMENT
Starting model (for MR)	1fit
RMSD bond length	0.015
RMSD bond angle	26.000 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.800	2.120
High resolution limit [Å]	2.000	2.000
Rmerge	0.097	0.267
Total number of observations	36336 *
Number of reflections	12563
<I/σ(I)>	3	2
Completeness [%]	88.0	80
Redundancy	2.9	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7.5		FHIT H96N WAS COCRYSTALLIZED WITH 2.9 MOLAR EQUIVALENTS OF IB2 BY VAPOR DIFFUSION WITH 2 M AMMONIUM SULFATE, 4% PEG 400, AND 0.1M NA HEPES PH 7.5.

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)