4QKR

Crystal Structure of 6xTyr/PV2: de novo designed beta-trefoil architecture with symmetric primary structure (L22Y/L44Y/L64Y/L85Y/L108Y/L132Y, Primitive Version 2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-05-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.541
Spacegroup name	P 21 21 21
Unit cell lengths	34.763, 46.792, 67.648
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.824 - 1.746
R-factor	0.188
Rwork	0.187
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.101
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.810
High resolution limit [Å]	1.746	3.770	1.750
Rmerge	0.052	0.037	0.311
Number of reflections	11690
<I/σ(I)>	18.1
Completeness [%]	99.6	99.8	98.3
Redundancy	7.3	7.1	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	30% PEG 8,000, 0.1 M Imidazole HCl, 0.2 M NaCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K