7CU0

Crystal structure of Streptomyces albogriseolus flavin-dependent tryptophan 6-halogenase Thal in complex with tryptophan

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	54.879, 118.311, 87.006
Unit cell angles	90.00, 104.36, 90.00

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.196
Rwork	0.193
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hy5
RMSD bond length	0.010
RMSD bond angle	1.392
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]	20.750	1.990
High resolution limit [Å]	1.950	1.950
Rmerge	0.053	0.135
Rmeas	0.060	0.167
Rpim	0.027	0.096
Total number of observations	315022	11971
Number of reflections	76620	4525
<I/σ(I)>	18.3	6.3
Completeness [%]	98.0	98.2
Redundancy	4.1	2.6
CC(1/2)	0.997	0.972

Crystallization Conditions

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