2FIX

Structure of human liver FBPase complexed with potent benzoxazole allosteric inhibitiors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2004-08-24
Detector	MARRESEARCH
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	84.400, 108.672, 196.395
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.880 - 3.500
Rwork	0.252
R-free	0.35500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	entry 2fie
RMSD bond length	0.011
RMSD bond angle	1.700
Data scaling software	HKL-2000
Phasing software	CNX
Refinement software	CNX (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.420
High resolution limit [Å]	3.300	3.300
Rmerge	0.245	0.880
Number of reflections	23224
<I/σ(I)>	3.5	0.69
Completeness [%]	88.1	60.7
Redundancy	3.5	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	vapor diffusion, under oil	6.5	290	Crystals grown under oil (3:1 parafin:silicon oil). 2 uL+2uL drops. Well solution: 14-18% PEG1000, 0.1 M Tris pH 8.0 Cryo: quick immersion in: 16% PEG1000, 20% PEG400,0.1 M Tris pH 8.0, pH 6.5, vapor diffusion, under oil, temperature 290K