1FKI

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 1 21 1
Unit cell lengths	76.310, 35.030, 44.380
Unit cell angles	90.00, 90.83, 90.00

Refinement procedure

Resolution	8.000 - 2.200
R-factor	0.176
Rwork	0.176
RMSD bond length	0.011
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]	2.200 *
Rmerge	0.037 *
Total number of observations	18931 *
Number of reflections	11398 *
Completeness [%]	94.0 *

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		0.0015ml
2	1	drop	water		0.0015ml
3	1	reservoir	sodium/potassium phosphate	1.6 (M)