6A8T

E269A mutant of highly active EfBSH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-07
Detector	RAYONIX MX-225
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	59.840, 156.320, 73.150
Unit cell angles	90.00, 98.88, 90.00

Refinement procedure

Resolution	41.180 - 2.100
R-factor	0.20559
Rwork	0.203
R-free	0.24787
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wl3
RMSD bond length	0.009
RMSD bond angle	1.403
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.140	2.100
High resolution limit [Å]	2.100	2.100
Rmerge	0.219
Rmeas	0.255
Rpim	0.131
Number of reflections	77248
<I/σ(I)>	3.8
Completeness [%]	100.0
Redundancy	12
CC(1/2)	0.978	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	0.14 M CaCl2, 0.07M CH3COONa pH-4.6, 14% v/v isopropanol.