7MJ5

complex of human thrombin with XC-43

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	113.350, 136.320, 193.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.240 - 2.150
R-factor	0.1659
Rwork	0.165
R-free	0.19270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ppb
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.240	44.240	2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.085	0.035	0.697
Rmeas	0.089	0.036	0.729
Total number of observations	1825903
Number of reflections	163186	2015	11958
<I/σ(I)>	18.27	41.36	4.22
Completeness [%]	99.9	99.4	100
Redundancy	11.189	10.293	11.598
CC(1/2)	0.999	0.999	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M magnesium acetate, 9 % PEG 8000