5NUX

Thermus scotoductus SA-01 Ene-reductase double mutant TsER_C25D_I67T

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 1 2 1
Unit cell lengths	99.680, 101.200, 104.260
Unit cell angles	90.00, 115.24, 90.00

Refinement procedure

Resolution	101.200 - 2.300
R-factor	0.1839
Rwork	0.182
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hf3
RMSD bond length	0.011
RMSD bond angle	1.558
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	101.200	90.164	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.093	0.041	0.736
Rmeas	0.113	0.051	0.898
Rpim	0.063	0.029	0.508
Number of reflections	83126
<I/σ(I)>	8.1	11.1	0.8
Completeness [%]	99.8	99.9	99.7
Redundancy	3	3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	289	15% v/v 2-propanol, 0.1 M sodium citrate tribasic dihydrate pH 5.0, 10% w/v Polyethylene glycol 10,000