5WER

Crystal Structure of TAPBPR and H2-Dd complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	277
Detector technology	CCD
Collection date	2017-03-30
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0333
Spacegroup name	P 31
Unit cell lengths	169.050, 169.050, 139.410
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.801 - 3.412
R-factor	0.2434
Rwork	0.239
R-free	0.26940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.752
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.550	3.530
High resolution limit [Å]	3.410	3.410
Rmerge	0.425	1.092
Rpim	0.138	0.610
Number of reflections	60245	5748
<I/σ(I)>	8	1.7
Completeness [%]	99.3	94
Redundancy	9.8	3.3
CC(1/2)	0.983	0.496

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	291	1.0 M ammonium sulfate, 0.1 M TRIS pH 8.8, 0.2 M NaCl, 0.15-0.20 M sodium citrate, 2%-5% PEG 400
1	VAPOR DIFFUSION, HANGING DROP	8.8	291	1.0 M ammonium sulfate, 0.1 M TRIS pH 8.8, 0.2 M NaCl, 0.15-0.20 M sodium citrate, 2%-5% PEG 400