3DGL

1.8 A Crystal Structure of a Non-biological Protein with Bound ATP in a Novel Bent Conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	143
Detector technology	IMAGE PLATE
Collection date	2007-10-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	73.702, 73.702, 54.760
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 1.800
R-factor	0.173
Rwork	0.172
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.423
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.4.0066)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.069	0.031	0.445
Number of reflections	16220
<I/σ(I)>	15.5
Completeness [%]	100.0	100	100
Redundancy	12.9	12.7	12.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop vapor diffusion	8.5	298	0.1 M sodium phosphate, 0.25 M sodium citrate, 0.3 M sodium chloride, 23% polyethylene glycol 400, 0.2 M ammonium acetate, pH 8.5, sitting drop vapor diffusion, temperature 298K