1BG8

HDEA FROM ESCHERICHIA COLI

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1998-02-16
Detector	MAR scanner 345 mm plate
Spacegroup name	C 1 2 1
Unit cell lengths	47.476, 76.149, 73.607
Unit cell angles	90.00, 98.93, 90.00

Refinement procedure

Resolution	10.000 - 2.200
R-factor	0.163
Rwork	0.163
R-free	0.27800
Structure solution method	MULTIPLE ISOMORPHOUS REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	24.365 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.071 *
Number of reflections	12863
<I/σ(I)>	8.4
Completeness [%]	97.2	94.8
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	3.6		36% PEG400, 5% GLYCEROL, 50MM SODIUM CITRATE, PH 3.6

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG400	36 (%)
2	1	reservoir	glycerol	5 (%)
3	1	reservoir	sodium citrate	50 (mM)