5OGT

Thermus scotoductus SA-01 Ene-reductase triple mutant TsER_C25D_I67T_A102H

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2017-01-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	P 1 2 1
Unit cell lengths	100.270, 103.240, 102.720
Unit cell angles	90.00, 113.28, 90.00

Refinement procedure

Resolution	69.650 - 2.300
R-factor	0.2061
Rwork	0.204
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nux
RMSD bond length	0.010
RMSD bond angle	1.421
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.650	69.650	2.340
High resolution limit [Å]	2.300	12.170	2.300
Rmerge	0.185	0.107	0.668
Rmeas	0.225	0.126	0.820
Rpim	0.127	0.066	0.470
Number of reflections	85031
<I/σ(I)>	4.3
Completeness [%]	99.5	99.6	99.3
Redundancy	2.9	3.3	2.8
CC(1/2)	0.920	0.977	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	0.1 M MES monohydrate pH 6.5, 12% w/v Polyethylene glycol 20,000