2STD

SCYTALONE DEHYDRATASE COMPLEXED WITH TIGHT-BINDING INHIBITOR CARPROPAMID

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU ULTRAX 18
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1996-10-18
Detector	RIGAKU RAXIS IV
Spacegroup name	P 3 2 1
Unit cell lengths	74.540, 74.540, 71.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 2.100
R-factor	0.179
Rwork	0.179
R-free	0.25900
Starting model (for MR)	1std
RMSD bond length	0.010
RMSD bond angle	1.720 *
Data reduction software	PROCESS
Data scaling software	PROCESS
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.100	2.250
High resolution limit [Å]	2.100	2.100
Rmerge	0.073	0.170
Total number of observations	50287 *
Number of reflections	12014
<I/σ(I)>	14.5	3
Completeness [%]	85.6	74.6
Redundancy	4.18	2.51

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.2	20 *	pH 5.2

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	16 (mg/ml)
2	1	reservoir	PEG3350	14.5 (%(w/v))
3	1	reservoir	ammonium sulfate	280 (mM)
4	1	reservoir	sodium acetate	200 (mM)