4ZX2

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]	200
Detector technology	CCD
Collection date	2014-03-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	40.600, 90.831, 94.827
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.960 - 1.230
R-factor	0.16339
Rwork	0.163
R-free	0.17500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s95
RMSD bond length	0.006
RMSD bond angle	1.253
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.830	1.250
High resolution limit [Å]	1.190	1.190
Rmerge	0.060	0.594
Number of reflections	107757
<I/σ(I)>	18.3	1.9
Completeness [%]	94.8	72.9
Redundancy	4.6	3.3

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