5HG2

Backbone Modifications in the Protein GB1 Helix: beta-3-Ala24, beta-3-Lys28, beta-3-Lys31, beta-2-Asn35

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-07-16
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.5418
Spacegroup name	P 41
Unit cell lengths	51.947, 51.947, 96.404
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.947 - 1.800
R-factor	0.2026
Rwork	0.199
R-free	0.21650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qmt
RMSD bond length	0.006
RMSD bond angle	1.130
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.950	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.066	0.405
Number of reflections	22477
<I/σ(I)>	25.3	4.9
Completeness [%]	95.0	90.5
Redundancy	13.25	13.18

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1 M sodium cacodylate pH 6.5, 0.1 M magnesium acetate, 20% w/v PEG 4000