3UZJ

Designed protein KE59 R13 3/11H with benzotriazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8726
Spacegroup name	P 21 21 2
Unit cell lengths	95.922, 123.762, 45.642
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.823 - 1.690
R-factor	0.19807
Rwork	0.196
R-free	0.23588
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uyc
RMSD bond length	0.027
RMSD bond angle	2.151
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.823	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.080	0.505
Number of reflections	64919
<I/σ(I)>	14.8	1.6
Completeness [%]	97.9	86.4
Redundancy	3.2	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2 M potassium cyanide, 0.1 M Bis-Tris propane, pH 7.5, 20% PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 277K