3WV3

Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-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	2012-07-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97645
Spacegroup name	C 1 2 1
Unit cell lengths	135.558, 36.352, 95.853
Unit cell angles	90.00, 130.64, 90.00

Refinement procedure

Resolution	29.830 - 1.600
R-factor	0.1657
Rwork	0.163
R-free	0.21230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wv2
RMSD bond length	0.010
RMSD bond angle	1.248
Data reduction software	DENZO
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	0.078	0.040	0.667
Number of reflections	46984
<I/σ(I)>	11.3
Completeness [%]	99.1	98.8	87.2
Redundancy	3.9	3.8	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	100mM TrisHCl, 1500mM ammonium formate, 17.7% PEG8000, pH 8.5, vapor diffusion, hanging drop, temperature 293K