7CU1

CRYSTAL STRUCTURE OF STREPTOMYCES ALBOGRISEOLUS FLAVIN-DEPENDENT TRYPTOPHAN 6-HALOGENASE (THAL) IN COMPLEX WITH FAD and AMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	CMOS
Collection date	2017-03-22
Detector	BRUKER PHOTON 100
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	53.553, 118.151, 82.863
Unit cell angles	90.00, 100.88, 90.00

Refinement procedure

Resolution	20.640 - 1.910
R-factor	0.177
Rwork	0.174
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hy5
RMSD bond length	0.009
RMSD bond angle	1.361
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.640	1.950
High resolution limit [Å]	1.910	1.910
Rmerge	0.075	0.465
Rmeas	0.081	0.533
Rpim	0.029	0.253
Total number of observations	547491	15402
Number of reflections	77292	3948
<I/σ(I)>	16.9	3.3
Completeness [%]	99.0	86.2
Redundancy	7.1	3.9
CC(1/2)	0.998	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	293	0.28-0.38M NaF, 23-31% w/v PEG 3350