4L3U

Crystal structure of a DUF3571 family protein (ABAYE3784) from Acinetobacter baumannii AYE at 1.95 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.918401
Spacegroup name	I 41
Unit cell lengths	61.739, 61.739, 94.886
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.443 - 1.950
R-factor	0.1804
Rwork	0.173
R-free	0.20550
Structure solution method	MAD
RMSD bond length	0.004
RMSD bond angle	0.683
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	SHELX
Refinement software	PHENIX (1.8.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.443	47.443	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge		0.042	0.699
Total number of observations		1040	7085
Number of reflections	12983
<I/σ(I)>	15.9	15.2	1.1
Completeness [%]	100.0	98	100
Redundancy	7.3	6.8	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	277	20% polyethylene glycol 6000, 0.1M citric acid pH 4.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
2	VAPOR DIFFUSION, SITTING DROP	4	277	20% polyethylene glycol 6000, 3% Sorbitol, 0.1M citric acid pH 4.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K