8EPH

Crystal structure of human coagulation factor IXa (S195A), apo-form, DES-GLA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 43 21 2
Unit cell lengths	90.247, 90.247, 156.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.160 - 1.880
R-factor	0.1855
Rwork	0.184
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jb9 5vyg
RMSD bond length	0.009
RMSD bond angle	1.392
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.160	78.160	1.920
High resolution limit [Å]	1.880	9.010	1.880
Rmerge	0.095	0.049	0.678
Rmeas	0.104	0.055	0.740
Rpim	0.042	0.024	0.292
Number of reflections	52703	546	3318
<I/σ(I)>	11.1
Completeness [%]	99.3	95.7	99
Redundancy	6	5.4	6.2
CC(1/2)	0.997	0.995	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
dg9lite_soak1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M Na Citrate pH 5.0; 30% Jeffamine ED-2001 pH 7.0