7AN9

Enzyme of biosynthetic pathway

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2018-12-19
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.905, 94.149, 73.237
Unit cell angles	90.00, 93.51, 90.00

Refinement procedure

Resolution	47.070 - 2.110
R-factor	0.2121
Rwork	0.210
R-free	0.25560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ahr
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.074	10.000	2.240
High resolution limit [Å]	2.110	6.290	2.110
Rmerge	0.093	0.035	0.447
Rmeas	0.128	0.049	0.610
Total number of observations	104278
Number of reflections	59519	2332	7792
<I/σ(I)>	6.53	18.89	1.39
Completeness [%]	90.8	94	73.3
Redundancy	1.752	1.848	1.561
CC(1/2)	0.992	0.996	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	10 % w/v PEG 4000, 100 mM MES Sodium Salt, 200 mM Magnesium Chloride