4R5D

Crystal structure of computational designed leucine rich repeats DLRR_G3 in space group F222

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-01-17
Detector	RIGAKU SATURN 70
Wavelength(s)	1.5418
Spacegroup name	F 2 2 2
Unit cell lengths	91.134, 136.384, 161.753
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.500 - 2.530
R-factor	0.18475
Rwork	0.181
R-free	0.24646
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.629
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (MR)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	2.820	2.590
High resolution limit [Å]	2.490	2.690	2.490
Number of reflections	17061
<I/σ(I)>	0.153	6.3	4.1
Completeness [%]	96.2	92.6	84.5
Redundancy	4.5	3.3	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	2 M ammonium sulfate, 0.1 M Bis-Tris, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K