5WG8

Structure of PP5C with LB-100; 7-oxabicyclo[2.2.1]heptane-2,3-dicarbonyl moiety modeled in the density

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER IMUS MICROFOCUS
Temperature [K]	100
Detector technology	CMOS
Collection date	2017-05-10
Detector	Bruker PHOTON II
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	40.656, 91.150, 95.494
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.339 - 1.650
R-factor	0.1624
Rwork	0.159
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s95
RMSD bond length	0.009
RMSD bond angle	0.950
Data reduction software	SAINT (Proteum 3)
Data scaling software	SADABS (Proteum 3)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.340	1.709
High resolution limit [Å]	1.650	1.650
Rmerge	0.142	0.738
Rpim	0.050	0.420
Number of reflections	43438	4165
<I/σ(I)>	23.6	3.5
Completeness [%]	99.7	97.5
Redundancy	8	3.6
CC(1/2)	0.990	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289.15	10 mM Tris-HCl pH 8.0, 35% 2-methyl-2,4-pentanediol, and 10% polyethylene glycol methyl ether 5000