6JUT

Crystal structure of ZAK in complex with compound 6k

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97930
Spacegroup name	C 1 2 1
Unit cell lengths	129.932, 49.187, 42.973
Unit cell angles	90.00, 107.24, 90.00

Refinement procedure

Resolution	45.726 - 2.100
R-factor	0.1815
Rwork	0.179
R-free	0.22220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5x5o
RMSD bond length	0.007
RMSD bond angle	0.860
Data reduction software	DENZO
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Number of reflections	15935
<I/σ(I)>	13.7
Completeness [%]	97.8
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.1M Bis-Tris pH 5.5, 25% PEG3350, 0.2M NaCl