3WV2

Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

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	2003-02-06
Detector	RIGAKU RAXIS V
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	143.530, 35.719, 94.762
Unit cell angles	90.00, 135.29, 90.00

Refinement procedure

Resolution	19.910 - 2.300
R-factor	0.17435
Rwork	0.171
R-free	0.24058
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.223
Data reduction software	d*TREK (7.1SSI)
Data scaling software	CrystalClear
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.910	19.900	2.380
High resolution limit [Å]	2.300	4.930	2.300
Rmerge	0.077	0.042	0.201
Total number of observations		6053	5991
Number of reflections	14744
<I/σ(I)>	9	16.9	3.6
Completeness [%]	95.4	87.5	97.2
Redundancy	4.03	4	3.98

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	5uM Zn(OAc)2, 5mM CaCl2, 50mM NaCl, 20mM Tris HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K