4OZA

Backbone Modifications in the Protein GB1 Helix: beta-3-Ala24, beta-3-Lys28, beta-3-Gln32, beta-3-Asp36

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-30
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	I 41
Unit cell lengths	65.944, 65.944, 21.896
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.315 - 2.201
R-factor	0.2345
Rwork	0.233
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qmt
RMSD bond length	0.007
RMSD bond angle	1.139
Data scaling software	d*TREK
Phasing software	CrystalClear
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.310	23.310	2.280
High resolution limit [Å]	2.200	4.730	2.200
Rmerge	0.102	0.072	0.296
Total number of observations	13303	1655	1295
Number of reflections	2418
<I/σ(I)>	11	29.2	3.2
Completeness [%]	96.6	100	98.8
Redundancy	5.46	6.05	5.42

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	0.2 M calcium chloride, 0.1 M sodium acetate pH 4.6, 30% v/v isopropanol