1D3H

HUMAN DIHYDROOROTATE DEHYDROGENASE COMPLEXED WITH ANTIPROLIFERATIVE AGENT A771726

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	1999-05-05
Detector	ADSC QUANTUM 4
Spacegroup name	P 32 2 1
Unit cell lengths	90.610, 90.610, 122.410
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.800
R-factor	0.162
Rwork	0.162
R-free	0.18500
RMSD bond length	0.011
RMSD bond angle	2.100
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELXS
Refinement software	CNS (0.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.500	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.079 *	0.204 *
Total number of observations	264642 *
Number of reflections	54515
<I/σ(I)>	16.1
Completeness [%]	99.0 *	99.8 *
Redundancy	4.9	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *		20 *	ammonium sulphate, acetate buffer, glycerol, DDAO, C11DAO, A771726, orotate, VAPOR DIFFUSION, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
10	1	drop	ammonium sulfate	1.2-1.3 (M)
11	1	drop	A771726	0.5 (mM)
12	1	reservoir	acetate	0.1 (M)
13	1	reservoir	ammonium sulfate	2.4-2.6 (M)
14	1	reservoir	glycerol	30 (%)
2	1	drop		25 (mM)
3	1	drop		200 (mM)
4	1	drop	glycerol	15 (%)
5	1	drop	EDTA	0.5 (mM)
6	1	drop	HEPES	25 (mM)
7	1	drop	acetate	0.05 (M)
8	1	drop	DDAO	10.4 (mM)
9	1	drop	DHO	1 (mM)