6AQN

Crystal structure of PPK2 in complex with phosphonic acid inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9794
Spacegroup name	I 41 2 2
Unit cell lengths	110.761, 110.761, 177.814
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.026 - 2.199
R-factor	0.2056
Rwork	0.203
R-free	0.25070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ang
RMSD bond length	0.003
RMSD bond angle	0.592
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX ((dev_2363: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.030	2.290
High resolution limit [Å]	2.199	2.199
Rmerge	0.060
Number of reflections	28376
<I/σ(I)>	28
Completeness [%]	99.6
Redundancy	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	60% Tacsimate