1DIC

STRUCTURE OF 3,4-DICHLOROISOCOUMARIN-INHIBITED FACTOR D

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	293
Detector technology	CCD
Collection date	1995-08
Detector	SIEMENS X1000
Spacegroup name	P 1 21 1
Unit cell lengths	56.300, 51.570, 39.840
Unit cell angles	90.00, 106.05, 90.00

Refinement procedure

Resolution	8.000 - 1.800
R-factor	0.182
Rwork	0.182
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dsu
RMSD bond length	0.009
RMSD bond angle	26.600 *
Data reduction software	XENGEN
Data scaling software	XENGEN
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.910
High resolution limit [Å]	1.800	1.800
Rmerge	0.090
Total number of observations	163135 *
Number of reflections	18850
<I/σ(I)>	37.3	1.22
Completeness [%]	92.0	57.6
Redundancy	8.65	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.6		pH 5.6

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	MES	50 (mM)
2	1	reservoir	PEG6000	20 (%)
3	1	reservoir		0.2 (M)