4TTO

Quasi-racemic structure of [V25A] kalata B1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-11
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P -1
Unit cell lengths	22.377, 26.214, 37.234
Unit cell angles	90.99, 100.60, 99.13

Refinement procedure

Resolution	21.602 - 2.300
R-factor	0.2506
Rwork	0.242
R-free	0.32710
RMSD bond length	0.007
RMSD bond angle	1.158
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.610	2.200
High resolution limit [Å]	2.120	2.120
Rmerge		0.195
Number of reflections	4432
<I/σ(I)>	5.3	2.6
Completeness [%]	95.1	91.7
Redundancy	1.95	1.93

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