4RGY

Structural and functional analysis of a low-temperature-active alkaline esterase from South China Sea marine sediment microbial metagenomic library

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-06
Detector	MAR CCD 165 mm
Wavelength(s)	1.0001
Spacegroup name	C 1 2 1
Unit cell lengths	133.459, 63.767, 88.688
Unit cell angles	90.00, 127.11, 90.00

Refinement procedure

Resolution	32.083 - 1.400
R-factor	0.1759
Rwork	0.176
R-free	0.18130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.191
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.067	50.000	1.720
High resolution limit [Å]	1.400	4.040	1.400
Number of reflections	101251
Completeness [%]	97.0	91.7	98.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	0.3 M Magnesium chloride hexahydrate, 0.1 M Tris hydrochloride, pH 8.5, 24% w/v PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 277K