6GWQ

Crystal Structure of Stabilized Active Plasminogen Activator Inhibitor-1 (PAI-1-stab) in Complex with an Inhibitory Nanobody (VHH-2g-42)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980105
Spacegroup name	C 1 2 1
Unit cell lengths	89.870, 123.647, 64.975
Unit cell angles	90.00, 129.94, 90.00

Refinement procedure

Resolution	49.816 - 2.320
R-factor	0.2071
Rwork	0.206
R-free	0.23020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1db2 5ja8
RMSD bond length	0.009
RMSD bond angle	1.196
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.190	60.190	2.260
High resolution limit [Å]	2.140	6.770	2.140
Rmerge	0.085	0.048	0.803
Rmeas	0.099	0.056	0.934
Rpim	0.050	0.029	0.472
Total number of observations	115386	3937	16679
Number of reflections	29859	967	4354
<I/σ(I)>	8.2	24	1.4
Completeness [%]	99.7	99.3	99.7
Redundancy	3.9	4.1	3.8
CC(1/2)	0.995	0.993	0.673

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	1 M succinic acid, 0.1 M HEPES, 1 % w/v PEG 2000