4OZB

Backbone Modifications in the Protein GB1 Helix: beta-ACPC24, beta-3-Lys28, beta-3-Lys31, beta-ACPC35

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-11
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	92.496, 22.622, 64.523
Unit cell angles	90.00, 120.93, 90.00

Refinement procedure

Resolution	22.753 - 1.800
R-factor	0.1915
Rwork	0.191
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qmt
RMSD bond length	0.011
RMSD bond angle	1.428
Data scaling software	d*TREK
Phasing software	CrystalClear
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.750	22.750	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.069	0.047	0.242
Total number of observations	46515	8257	3090
Number of reflections	10465
<I/σ(I)>	18	48.3	3.3
Completeness [%]	94.9	100	89.1
Redundancy	4.41	7	3.17

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	0.1 M sodium citrate pH 5.6, 20% v/v isopropanol, 20% w/v PEG 4000