3UC8

Trp-cage cyclo-TC1 - tetragonal crystal form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-10-31
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 2 2
Unit cell lengths	36.848, 36.848, 66.212
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.850 - 1.330
R-factor	0.1382
Rwork	0.136
R-free	0.19770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uc7
RMSD bond length	0.025
RMSD bond angle	2.061
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.370
High resolution limit [Å]	1.320	2.840	1.320
Rmerge	0.032	0.025	0.096
Number of reflections	9797
<I/σ(I)>	55.6
Completeness [%]	86.2	92.4	29.9
Redundancy	10	9.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	2.5	298	0.2 M Tris-HCl, 0.2 M magnesium chloride, 2.0 M sodium chloride, pH 2.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K