1D3G

HUMAN DIHYDROOROTATE DEHYDROGENASE COMPLEXED WITH BREQUINAR ANALOG

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	1998-12-05
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 - 1.600
R-factor	0.169 *
Rwork	0.168
R-free	0.18800
RMSD bond length	0.009 *
RMSD bond angle	2.000 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	SHELXS
Refinement software	REFMAC (4.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.040	0.210
Total number of observations	444987 *
Number of reflections	75457
<I/σ(I)>	13
Completeness [%]	97.1 *	84.8 *
Redundancy	5.9	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *		20 *	AMMONIUM SULFATE, ACETATE, GLYCEROL, DDAO, C11DAO, BREQUINAR, 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	Brequinar	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)