5CLK

Crystal structure of SZ348 in complex with S,S-cyclohexanediol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-07-06
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.542
Spacegroup name	P 63
Unit cell lengths	104.943, 104.943, 73.896
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.351 - 2.701
R-factor	0.1879
Rwork	0.185
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nu3
RMSD bond length	0.008
RMSD bond angle	1.144
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.700
Number of reflections	12853
<I/σ(I)>	17.4
Completeness [%]	100.0
Redundancy	8.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.1M Tris-HCl 8.5, 2.4M Na/K phosphate