5IEO

Structure of CDL2.3a, 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	2015-01-07
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 41 21 2
Unit cell lengths	71.132, 71.132, 62.119
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.811 - 1.851
R-factor	0.1636
Rwork	0.161
R-free	0.19130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hx8
RMSD bond length	0.008
RMSD bond angle	1.188
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	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.059	0.045	0.236
Rmeas	0.063
Rpim	0.020
Total number of observations	145264
Number of reflections	14121
<I/σ(I)>	17.6
Completeness [%]	99.9	99.5	100
Redundancy	10.3	9.2	10.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M HEPES sodium pH 7.5, 1.25 M Sodium citrate