7X8L

Microbial family VII carboxylesterase E93 Wild-type

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	293.15
Detector technology	CCD
Collection date	2017-02-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.996
Spacegroup name	P 21 21 21
Unit cell lengths	44.850, 91.670, 110.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.860 - 1.770
R-factor	0.1693
Rwork	0.168
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k4y
RMSD bond length	0.008
RMSD bond angle	1.004
Data reduction software	HKL-3000
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.860	1.833
High resolution limit [Å]	1.770	1.770
Rmerge	0.092	0.685
Rmeas	0.096	0.709
Rpim	0.026	0.184
Number of reflections	45341	4433
<I/σ(I)>	23.91	6.44
Completeness [%]	99.7
Redundancy	14.1
CC(1/2)	0.999	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.1 mol/L BIS-TRIS, pH6.5 28% w/v PEG2000