5HI1

Backbone Modifications in the Protein GB1 Helix: Aib24, beta-3-Lys28, beta-3-Lys31, Aib35

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-22
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	74.371, 73.430, 79.436
Unit cell angles	90.00, 99.35, 90.00

Refinement procedure

Resolution	41.150 - 2.150
R-factor	0.2174
Rwork	0.214
R-free	0.25180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qmt
RMSD bond length	0.008
RMSD bond angle	1.074
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.150	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.137	0.239
Number of reflections	22880
<I/σ(I)>	15.9	4.2
Completeness [%]	99.2	93.2
Redundancy	11.4	3.04

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M ammonium sulfate, 0.1M sodium acetate pH 4.5, 20% (w/v) PEG 4000