9SOS

Tissue Inhibitor of Matrix Metalloproteinase-1 (TIMP-1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-20
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 2 21 21
Unit cell lengths	34.165, 61.324, 87.737
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.868 - 2.000
Rwork	0.200
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.254
Data reduction software	DIALS (3.19)
Data scaling software	Aimless (0.7.15)
Phasing software	DIMPLE (2.6.2)
Refinement software	REFMAC (5.8.0431 (refmacat 0.4.105))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.870	43.870	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.074	0.039	0.296
Rmeas	0.100	0.054	0.398
Rpim	0.067	0.036	0.265
Number of reflections	12629	154	930
<I/σ(I)>	8.7	40.4	1.1
Completeness [%]	97.7	89.3	99.8
Redundancy	3	2.8	3
CC(1/2)	0.992	0.994	0.912

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.4	293.15	0.2 M Lithium Citrate tribasic tetrahydrate, 20% PEG3350