4GQL

Crystal structure of the catalytic domain of Human MMP12 in complex with selective phosphinic inhibitor RXP470.1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979300
Spacegroup name	P 21 21 2
Unit cell lengths	69.580, 63.390, 36.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.599 - 1.150
R-factor	0.1343
Rwork	0.133
R-free	0.15450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tsk
RMSD bond length	0.008
RMSD bond angle	1.500
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.220
High resolution limit [Å]	1.150	3.440	1.150
Rmerge	0.091	0.032	1.300
Number of reflections	58014
<I/σ(I)>	15.78	41.73	2.3
Completeness [%]	98.6	82.4	96.5
Redundancy	6.9	5.77	6.73

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Reservoir: 25% PEG 10000, 0.2M imidazole malate. Cryoprotectant: 27% PEG 8000, 15% MPEG 550, 10% glycerol, .01M hydroxamic acid, 90mM Tris-HCl, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K