4ZVZ

Co-crystal structures of PP5 in complex with 5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	40.858, 80.520, 91.165
Unit cell angles	88.15, 87.33, 86.71

Refinement procedure

Resolution	91.030 - 2.000
R-factor	0.20593
Rwork	0.204
R-free	0.23517
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s95
RMSD bond length	0.005
RMSD bond angle	1.094
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	PHENIX
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.030	91.030	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.086	0.040	0.505
Rpim	0.074	0.037	0.421
Total number of observations	183306	5783	26687
Number of reflections	76635
<I/σ(I)>	11.7	37.5	2.1
Completeness [%]	97.9	98.1	96.8
Redundancy	2.4	2.4	2.4
CC(1/2)	0.986	0.991	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	25% MPD, 6% PEG, 10 mM Tris, pH 8.0