5B5P

Crystal structure of the catalytic domain of MMP-13 complexed with 4-oxo-N-(3-(2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy)benzyl)-3,4-dihydroquinazoline-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97645
Spacegroup name	C 1 2 1
Unit cell lengths	135.798, 36.281, 96.382
Unit cell angles	90.00, 130.14, 90.00

Refinement procedure

Resolution	36.840 - 1.600
R-factor	0.175
Rwork	0.173
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5b5o
RMSD bond length	0.008
RMSD bond angle	1.181
Data reduction software	SCALEPACK
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.074	0.042	0.443
Number of reflections	46398
<I/σ(I)>	13.8
Completeness [%]	97.1	98.3	68.5
Redundancy	3.8	3.7	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	100mM TrisHCl, 1000mM ammonium formate, 15.3% PEG8000