3VJF

Crystal structure of de novo 4-helix bundle protein WA20

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	95
Detector technology	CCD
Collection date	2010-06-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97881, 0.97908, 0.90000
Spacegroup name	P 21 21 2
Unit cell lengths	65.950, 102.858, 31.344
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.234
Rwork	0.233
R-free	0.25500
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	1.165
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE (2.13)
Refinement software	REFMAC (refmac_5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.098	0.093	0.306
Number of reflections	11102
<I/σ(I)>	11.6	9.6	5.4
Completeness [%]	97.4	98.7	85.3
Redundancy	6.1	5.8	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	277.15	1.344M potassium phosphate dibasic, 0.056M sodium phosphate monobasic monohydrate, pH 8.2, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K