1KK5

Crystal Structure of Vat(D) (Form II)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1999-07-27
Detector	XENTRONICS
Wavelength(s)	1.5418
Spacegroup name	F 2 2 2
Unit cell lengths	185.800, 185.800, 186.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	99.000 - 2.700
R-factor	0.192
Rwork	0.189
R-free	0.25400 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.400
Data reduction software	X-GEN
Data scaling software	XDS
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.068	0.192
Total number of observations	214923 *
Number of reflections	43352
Completeness [%]	99.7	83.1
Redundancy	5.2 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	PEG 400, ethanol, sodium citrate, tris-HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG400	25-35 (%)
2	1	reservoir	ethanol	5-8 (%)
3	1	reservoir	Tris-HCl	0.2 (M)	pH8.0