5IEN

Structure of CDL2.2, a computationally designed Vitamin-D3 binder

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-09-27
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	48.831, 60.415, 93.942
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.082 - 2.089
R-factor	0.2093
Rwork	0.206
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hx8
RMSD bond length	0.003
RMSD bond angle	0.762
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.160
High resolution limit [Å]	2.090	4.500	2.090
Rmerge	0.078	0.045	0.532
Rmeas	0.082	0.048	0.566
Rpim	0.024	0.015	0.190
Total number of observations	183753
Number of reflections	16992
<I/σ(I)>	13.5
Completeness [%]	99.7	99.7	97.5
Redundancy	10.8	10.4	7.8
CC(1/2)		0.999	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M HEPES sodium pH 7.5, 1.4 M Sodium citrate