4OZC

Backbone Modifications in the Protein GB1 Helix and Loops: beta-ACPC21, beta-ACPC24, beta-3-Lys28, beta-3-Lys31, beta-ACPC35, beta-ACPC40

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-05
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	I 41
Unit cell lengths	79.279, 79.279, 22.521
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.030 - 2.301
R-factor	0.2189
Rwork	0.217
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qmt
RMSD bond length	0.004
RMSD bond angle	1.046
Data scaling software	d*TREK
Phasing software	CrystalClear
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.030	28.030	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.088	0.040	0.352
Total number of observations	17367	2113	1809
Number of reflections	3245
<I/σ(I)>	11.9	39.6	2.2
Completeness [%]	98.8	100	100
Redundancy	5.31	5.85	5.46

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M Tris pH 8.5, 2.0 M ammonium sulfate