1FKH

DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12

Experimental procedure

Spacegroup name	P 21 21 21
Unit cell lengths	31.450, 43.380, 77.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.950
R-factor	0.161
Rwork	0.161
RMSD bond length	0.014
RMSD bond angle	3.000
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall
Low resolution limit [Å]	25.000 *
High resolution limit [Å]	1.950 *
Rmerge	0.082 *
Total number of observations	18441 *
Number of reflections	6335 *
Completeness [%]	98.0 *

Crystallization Conditions

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

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein-drug complex		0.003ml
2	1	reservoir	HEPES
3	1	reservoir	sodium/potassium phosphate	1.6-1.8 (M)