7S7M

Complex of tissue inhibitor of metalloproteinases-1 (TIMP-1) mutant (L34G/M66D/T98G/P131S/Q153N) with matrix metalloproteinase-3 catalytic domain (MMP-3cd)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	80
Detector technology	CCD
Collection date	2019-06-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999995
Spacegroup name	P 65 2 2
Unit cell lengths	69.280, 69.280, 318.980
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.630 - 3.000
R-factor	0.2047
Rwork	0.202
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uea
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	iMOSFLM (7.2.2)
Data scaling software	Aimless (0.7.2)
Phasing software	MOLREP (11.7.01)
Refinement software	PHENIX (1.15rc3_3435)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	15.630	15.630	3.110
High resolution limit [Å]	3.000	6.330	3.000
Rmerge	0.125	0.049	0.772
Rmeas	0.152	0.056	0.915
Rpim	0.084	0.027	0.485
Number of reflections	9900	1684	1665
<I/σ(I)>	6.7	16.3	1.2
Completeness [%]	94.7	99.7	99.64
Redundancy	3.1	4.1	3.4
CC(1/2)	0.943	0.998	0.469

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	310	0.1 M ammonium acetate, 0.1 M Bis-Tris-HCl, pH 5.5, 17% w/v PEG10000