6A8Q

R207A 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	2017-05-04
Detector	RAYONIX MX-225
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	59.330, 156.450, 72.910
Unit cell angles	90.00, 98.62, 90.00

Refinement procedure

Resolution	39.010 - 2.000
R-factor	0.20288
Rwork	0.201
R-free	0.23215
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wl3
RMSD bond length	0.011
RMSD bond angle	1.475
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.110	2.000
High resolution limit [Å]	1.840	2.000
Rmerge	0.196
Rmeas	0.225
Rpim	0.110
Number of reflections	83294	4365
<I/σ(I)>	5	2
Completeness [%]	98.7
Redundancy	4
CC(1/2)	0.978	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M Sodium Citrate Tribasic Dihydrate, 22 % PEG 1000