9H2Z

Crystal structure of APH(2")-IVa alternate (soaking with EK3-18 inhibitor)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-19
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 1 21 1
Unit cell lengths	60.490, 63.010, 87.218
Unit cell angles	90.00, 92.74, 90.00

Refinement procedure

Resolution	60.490 - 2.400
R-factor	0.21162
Rwork	0.208
R-free	0.29169
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.435
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.010	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.073	0.451
Number of reflections	25362	2675
<I/σ(I)>	7.7
Completeness [%]	98.0
Redundancy	3.2	3
CC(1/2)	0.990	0.743

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	10% PEG3350, 50 mM Ammonium Citrate pH 7.5