7AQF

Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (PAI-1-stab)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978560
Spacegroup name	C 1 2 1
Unit cell lengths	135.296, 64.322, 106.644
Unit cell angles	90.00, 116.96, 90.00

Refinement procedure

Resolution	33.440 - 1.770
R-factor	0.1801
Rwork	0.178
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gwp
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.300	66.300	1.820
High resolution limit [Å]	1.730	5.460	1.730
Rmerge	0.091	0.039	1.208
Rmeas	0.099	0.043	1.305
Rpim	0.038	0.017	0.489
Total number of observations	576610	17279	85847
Number of reflections	85314	2813	12345
<I/σ(I)>	8.5	19.5	1.7
Completeness [%]	99.5	99.4	98.9
Redundancy	6.8	6.1	7
CC(1/2)	0.999	0.999	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	293	0.2 M TRISODIUM CITRATE, 10% w/v PEG 3350