7NA0

Structure of Geobacter sulfurreducens proline utilization A (PutA) variant A206W

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2016-02-20
Detector	RDI CMOS_8M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	95.418, 151.382, 175.553
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.181 - 1.900
R-factor	0.1703
Rwork	0.169
R-free	0.19860
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4nm9
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHENIX
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.520	58.520	1.930
High resolution limit [Å]	1.900	10.410	1.900
Rmerge	0.141	0.028	1.002
Rmeas	0.152	0.031	1.088
Rpim	0.057	0.012	0.421
Total number of observations		9206	64876
Number of reflections	386519	1379	9787
<I/σ(I)>	13.4	45.4	2
Completeness [%]	100.0	99.2	100
Redundancy	7.2	6.7	6.6
CC(1/2)	0.997	0.999	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.05 M ammonium sulfate, 0.05 M BIS-TRIS pH 6.5, and 30% (v/v) pentaerythritol ethoxylate (15/4 EO/OH)