3TSK

Human MMP12 in complex with L-glutamate motif inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87260
Spacegroup name	P 21 21 2
Unit cell lengths	69.710, 63.060, 37.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.331 - 2.000
R-factor	0.1655
Rwork	0.162
R-free	0.23174
Structure solution method	RIGID BODY REFINEMENT
Starting model (for MR)	3ts4
RMSD bond length	0.018
RMSD bond angle	2.220
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC (5.5.0109)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.330	33.330	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.142	0.045	1.066
Number of reflections	9572
<I/σ(I)>	7.2	20.7	1.6
Completeness [%]	83.9	79.5	80.9
Redundancy	3.7	4.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	MMP-12 at 0.4 mM co-crystallized with 100 mM AHA and compound QEG at 1 mM against reservoir solution: 27% PEG 10000, 100 mM Tris-HCl, pH 9.5. 24h in cryoprotectant to remove AHA. 70 MICRO-M compound QEG in 10% di-ethylene glycol, 10% 1.2-propanediol, 10% glycerol, 10% PEG 10K, 200 mM NaCl, 33.3 mM sodium acetate, 33.3 mM ADA, 33.3 mM bicine, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K