7S7L

Complex of tissue inhibitor of metalloproteinases-1 (TIMP-1) mutant (L34G/M66S/E67Y/L133N/S155L) 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	2018-09-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.99994
Spacegroup name	P 65 2 2
Unit cell lengths	69.332, 69.332, 312.215
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.600 - 2.340
R-factor	0.2081
Rwork	0.206
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uea
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.15rc3_3435)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.600	47.600	2.420
High resolution limit [Å]	2.340	5.040	2.340
Rmerge	0.183	0.106	0.950
Rmeas	0.190	0.110	0.995
Rpim	0.048	0.028	0.281
Number of reflections	19561	2235	1811
<I/σ(I)>	12.5	26.4	2.3
Completeness [%]	98.2	99.8	94.1
Redundancy	13.7	16.7	10.7
CC(1/2)	0.987	0.979	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	310	0.2M ammonium sulfate, 0.1M Bis-Tris pH 6.5, 25% w/v PEG 3350 Anatrace-Microlytic Top96 #65