4TTM

Racemic structure of kalata B1 (kB1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-10
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P -1
Unit cell lengths	22.279, 25.960, 37.887
Unit cell angles	93.75, 106.73, 99.92

Refinement procedure

Resolution	22.051 - 1.900
R-factor	0.2259
Rwork	0.220
R-free	0.27840
RMSD bond length	0.007
RMSD bond angle	1.199
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.380	1.850
High resolution limit [Å]	1.790	1.790
Rmerge		0.409
Number of reflections	7049
<I/σ(I)>	7.8	2.1
Completeness [%]	94.0	90.7
Redundancy	3.94	3.88

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	14% w/v (+/-)-2-methyl-2,4-pentanediol, 4% v/v 1,3-Propanediol or 14% w/v (+/-)-2-methyl-2,4-pentanediol, 5% w/v polyethylene glycol 8,000