3KC1

Crystal structure of human liver FBPase in complex with tricyclic inhibitor 19a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2005-06-10
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.542
Spacegroup name	P 21 21 21
Unit cell lengths	67.358, 83.213, 278.147
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.880 - 2.250
Rwork	0.228
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fta
RMSD bond length	0.007
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNX (2000.1)
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.330
High resolution limit [Å]	2.250	4.840	2.250
Rmerge	0.061	0.046	0.101
Number of reflections	71995
<I/σ(I)>	23.9
Completeness [%]	95.2	85.9	90.7
Redundancy	4.6	4.3	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	8-10% PEG 3350, 0.15M NaCl, 0.1M Tris/HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K