3B5E

Crystal structure of carboxylesterase (NP_108484.1) from Mesorhizobium loti at 1.75 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	2007-09-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000, 0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	47.160, 105.000, 123.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.643 - 1.750
R-factor	0.165
Rwork	0.163
R-free	0.19000
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	1.526
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]	29.643	29.643	1.810
High resolution limit [Å]	1.750	3.760	1.750
Rmerge	0.051	0.019	0.556
Number of reflections	62118	11540	10112
<I/σ(I)>	10.85	33.5	1.4
Completeness [%]	97.6	95.4	87.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10.5	277	NANODROP, 2.0M (NH4)2SO4, 0.2M Li2SO4, 0.1M CAPS pH 10.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K