4R5C

Crystal structure of computational designed leucine rich repeats DLRR_E in space group of P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.997
Spacegroup name	P 21 21 21
Unit cell lengths	32.137, 77.707, 101.889
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.600 - 1.930
R-factor	0.16017
Rwork	0.157
R-free	0.22216
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.802
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]	42.600	2.080	2.000
High resolution limit [Å]	1.930	2.000	1.930
Number of reflections	19993
<I/σ(I)>	17.8	10.3	0
Completeness [%]	99.4	98.8	96
Redundancy	6.4	5.8	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	20% PEG 1000 v/v, 0.1 M Na/K phosphate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K