5X72

The crystal Structure PDE delta in complex with (rac)-p9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2015-12-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 32 2 1
Unit cell lengths	55.568, 55.568, 115.465
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.120 - 1.950
R-factor	0.18968
Rwork	0.187
R-free	0.23142
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jv6
RMSD bond length	0.023
RMSD bond angle	2.089
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.066	0.481
Rpim	0.019	0.132
Number of reflections	15663	774
<I/σ(I)>	38.61	7.4
Completeness [%]	99.7	100
Redundancy	13.9	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M Ammonium citrate dibasic, 20% w/v Polyethylene glycol 3350