3HTY

Crystal structure of a lipocalin-like protein (BT_0869) from Bacteroides thetaiotaomicron VPI-5482 at 1.95 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.94645,0.97965
Spacegroup name	P 31 2 1
Unit cell lengths	125.510, 125.510, 181.450
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.735 - 1.950
R-factor	0.168
Rwork	0.166
R-free	0.20600
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	1.641
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.735	29.735	2.010
High resolution limit [Å]	1.950	4.320	1.950
Rmerge	0.128	0.061	0.891
Rmeas	0.141	0.067	0.984
Total number of observations	672745
Number of reflections	120441	11461	10365
<I/σ(I)>	8.71	19.4	2.1
Completeness [%]	99.8	99.1	100
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277	1.6000M (NH4)2SO4, 0.1M Citrate pH 5.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K