6QGM

VirX1 apo structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	101.133, 172.979, 110.425
Unit cell angles	90.00, 112.89, 90.00

Refinement procedure

Resolution	87.940 - 2.750
R-factor	0.2179
Rwork	0.216
R-free	0.25890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2weu
RMSD bond length	0.007
RMSD bond angle	1.443
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	172.979	172.979	2.800
High resolution limit [Å]	2.750	7.472	2.753
Rmerge	0.100	0.041	0.589
Rmeas	0.119	0.049	0.696
Rpim	0.064	0.027	0.367
Number of reflections	89551	4470	4467
<I/σ(I)>	9.6
Completeness [%]	99.1	96.9	99.5
Redundancy	3.4	3.3	3.5
CC(1/2)	0.994	0.996	0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	10.43 mg/mL 0.1 M Tris HCl pH 8.5 0.2 M magnesium chloride hexahydrate 30% w/v polyethylene glycol 4,000