9SOP

Tissue inhibitor of metalloproteinase-1 (TIMP-1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-04-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92205
Spacegroup name	P 1 21 1
Unit cell lengths	49.229, 44.241, 90.530
Unit cell angles	90.00, 99.06, 90.00

Refinement procedure

Resolution	44.740 - 1.950
Rwork	0.191
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.133
Data reduction software	DIALS (3.dev.1285-g5310fec54)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0431 (refmacat 0.4.105))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.850	45.850	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.052	0.038	0.238
Rmeas	0.061	0.045	0.298
Rpim	0.033	0.025	0.177
Number of reflections	28422	329	1998
<I/σ(I)>	16.7	30.2	4.2
Completeness [%]	100.0	99.1	100
Redundancy	6.5	5.6	5
CC(1/2)	0.999	0.998	0.980

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% PEG 3350, 15% Glycerol