6VPD

Crystal structure of Trgpx in apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	I 1 2 1
Unit cell lengths	82.128, 43.636, 103.498
Unit cell angles	90.00, 108.43, 90.00

Refinement procedure

Resolution	39.876 - 2.603
R-factor	0.1971
Rwork	0.194
R-free	0.25950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cmi
RMSD bond length	0.009
RMSD bond angle	0.986
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	MOLREP
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.880	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.178	0.746
Rmeas	0.199	0.837
Rpim	0.087	0.372
Total number of observations	50721	6150
Number of reflections	10842	1306
<I/σ(I)>	7	2.9
Completeness [%]	99.4	98.6
Redundancy	4.7	4.7
CC(1/2)	0.977	0.694

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	30% PEG 400, 200 mM magnesium chloride and 100 mM HEPES, pH7.5