4KGT

Backbone Modifications in the Protein GB1 Turns: Aib10, D-Pro47

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-19
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	I 41 2 2
Unit cell lengths	83.772, 83.772, 97.501
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.276 - 2.000
R-factor	0.1975
Rwork	0.197
R-free	0.21020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 2QMT
RMSD bond length	0.007
RMSD bond angle	1.052
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall
Low resolution limit [Å]	23.280
High resolution limit [Å]	2.000
Rmerge	0.076
Number of reflections	12054
<I/σ(I)>	16.7
Completeness [%]	100.0
Redundancy	13.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	0.1 M sodium acetate pH 4.6, 8% w/v PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 298K