3WV1

Crystal structure of the catalytic domain of MMP-13 complexed with 4-(2-((6-fluoro-2-((3-methoxybenzyl)carbamoyl)-4-oxo-3,4-dihydroquinazolin-5-yl)oxy)ethyl)benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32B2
Synchrotron site	SPring-8
Beamline	BL32B2
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-03-04
Detector	RIGAKU RAXIS V
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	134.372, 36.058, 95.298
Unit cell angles	90.00, 130.90, 90.00

Refinement procedure

Resolution	29.650 - 1.980
R-factor	0.177
Rwork	0.175
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.318
Data reduction software	d*TREK (8.0SSI)
Data scaling software	CrystalClear
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.650	29.650	2.050
High resolution limit [Å]	1.980	4.260	1.980
Rmerge	0.085	0.040	0.321
Total number of observations		9136	6359
Number of reflections	24131
<I/σ(I)>	9.3	24.4	3.3
Completeness [%]	98.0	99.9	80.5
Redundancy	3.69	3.47	3.21

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	8-16%(w/v) PEG8000, 1.0-1.5M ammonium formate, 0.1M Tris HCl, pH 8.5, vapor diffusion, hanging drop, temperature 293K