4PPY

Crystal structure of a putative acylhydrolase (BF3764) from Bacteroides fragilis NCTC 9343 at 2.00 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979106,0.918401,0.979351
Spacegroup name	C 1 2 1
Unit cell lengths	202.731, 62.213, 61.009
Unit cell angles	90.00, 95.90, 90.00

Refinement procedure

Resolution	60.686 - 2.000
R-factor	0.1861
Rwork	0.185
R-free	0.20750
Structure solution method	MAD
RMSD bond length	0.007
RMSD bond angle	1.118
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	SOLVE
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.686	60.686	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge		0.085	0.203
Total number of observations		1193	7744
Number of reflections	50307
<I/σ(I)>	3.9	3.4	2.9
Completeness [%]	98.4	95.6	97.9
Redundancy	2.1	2.1	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.20M magnesium chloride, 30.00% polyethylene glycol 4000, 0.1M tris hydrochloride pH 8.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K