3TS4

Human MMP12 in complex with L-glutamate motif inhibitor

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	2009-07-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.99190
Spacegroup name	P 21 21 2
Unit cell lengths	70.090, 63.650, 37.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.976 - 1.587
R-factor	0.1797
Rwork	0.178
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lik
RMSD bond length	0.016
RMSD bond angle	1.612
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.000	33.000	1.680
High resolution limit [Å]	1.590	4.720	1.590
Rmerge	0.099	0.019	0.632
Number of reflections	23208
<I/σ(I)>	16.2	40.16	2.89
Completeness [%]	99.6	94.7	98.8
Redundancy	7.67	6.86	7.58

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	MMP12 AT 0.4 mM co-crystallization, with 100mM AHA and non-chelating inhibitor EEG at 1.1 mM with reservoir: 27% PEG 10K, 0.1M glycine. AHA removed during cryo-soak for 5 min in 30% MPEG2K, 10% ethylene glycol, 200 mM imidazole malate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K