5IEP

Structure of CDL2.3b, 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	2015-01-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 41 21 2
Unit cell lengths	71.848, 71.848, 60.787
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.131 - 1.893
R-factor	0.2295
Rwork	0.228
R-free	0.24450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hx8
RMSD bond length	0.003
RMSD bond angle	0.826
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	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.053	0.049	0.242
Rmeas	0.056
Rpim	0.015
Total number of observations	169543
Number of reflections	13126
<I/σ(I)>	24.7
Completeness [%]	99.6	99.5	97.2
Redundancy	12.9	12.1	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M Sodium acetate, 0.1 M Sodium cacodylate pH 6.5, 32% PEG8000