4LUD

Crystal Structure of HCK in complex with the fluorescent compound SKF86002

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-01
Detector	RAYONIX MX-225
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	48.300, 73.400, 180.290
Unit cell angles	90.00, 96.77, 90.00

Refinement procedure

Resolution	47.758 - 2.850
R-factor	0.2149
Rwork	0.212
R-free	0.26070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c0t
RMSD bond length	0.002
RMSD bond angle	0.622
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	179.033	47.758	3.000
High resolution limit [Å]	2.850	9.010	2.850
Rmerge		0.031	0.409
Rmeas		0.036	0.476
Rpim		0.019	0.242
Total number of observations		3511	16365
Number of reflections	29538
<I/σ(I)>	10.4	19.1	3.4
Completeness [%]	100.0	99.3	100
Redundancy	3.8	3.6	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	288	0.1M Tris, 0.1M Calcium Acetate, 20% Glycerol, 24% PEG 6000, 2mM SKF86002, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K