1KK6

Crystal Structure of Vat(D) (Form I)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1999-06-01
Detector	XENTRONICS
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	68.600, 102.600, 107.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	99.000 - 2.500
R-factor	0.206
Rwork	0.203
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	BASED ON PDB ENTRY 1XAT
RMSD bond length	0.010
RMSD bond angle	1.500
Data reduction software	X-GEN
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.082	0.269
Total number of observations	106003 *
Number of reflections	26649
Completeness [%]	99.0	96.4
Redundancy	4.0 *

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