1P4R

Crystal Structure of Human ATIC in complex with folate-based inhibitor BW1540U88UD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	83
Spacegroup name	P 21 21 21
Unit cell lengths	83.595, 93.035, 164.192
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.550
Rwork	0.189
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g8m
RMSD bond length	0.008
RMSD bond angle	1.400
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.640
High resolution limit [Å]	2.550	2.550
Rmerge	0.110 *	0.489 *
Number of reflections	42466	4156 *
<I/σ(I)>	13.2	2.9
Completeness [%]	100.0 *	100
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	4 *	PEG3000, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	PEG3000	17 (%)
3	1	reservoir	Tris	0.1 (M)	pH7.5
4	1	reservoir	glycerol	10 (%)
5	1	reservoir	dithiothreitol	6 (mM)
6	1	reservoir		0.1 (M)