7B1X

Crystal structure of cold-active esterase PMGL3 from permafrost metagenomic library

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9677
Spacegroup name	C 1 2 1
Unit cell lengths	103.800, 98.400, 75.200
Unit cell angles	90.00, 128.10, 90.00

Refinement procedure

Resolution	37.280 - 2.300
R-factor	0.1649
Rwork	0.162
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fak
RMSD bond length	0.012
RMSD bond angle	2.074
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.280	50.000	2.200
High resolution limit [Å]	2.100	10.000	2.100
Rmerge	0.109	0.050	0.529
Rmeas	0.118	0.053	0.686
Total number of observations	203107
Number of reflections	33658	336	4136
<I/σ(I)>	14.58	53.39	1.54
Completeness [%]	96.2	96.6	91.7
Redundancy	6.034	7.179	2.263
CC(1/2)	0.998	0.998	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		288	0.1M Sodium citrate tribasic dihydrate pH 5.6; 20% isopropanol; 20% PEG4000