7E8Q

Crystal structure of a Flavin-dependent Monooxygenase HadA F441V mutant complexed with reduced FAD and 4-nitrophenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER TURBO X-RAY SOURCE
Temperature [K]	100
Detector technology	CMOS
Collection date	2019-08-02
Detector	BRUKER PHOTON 100
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	97.844, 161.646, 168.561
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.100 - 2.300
R-factor	0.1679
Rwork	0.166
R-free	0.20860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jhm
RMSD bond length	0.010
RMSD bond angle	1.580
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.110	21.100	2.340
High resolution limit [Å]	2.300	12.600	2.300
Rmerge	0.063	0.046	0.173
Rmeas	0.070	0.050	0.200
Rpim	0.029	0.020	0.099
Total number of observations		3420	22654
Number of reflections	118765	621	5703
<I/σ(I)>	18.4	28.2	6.2
Completeness [%]	99.7	76.3	97.1
Redundancy	5.3	5.5	4
CC(1/2)	0.998	0.998	0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	298	0.1 M Bis-Tris propane pH 6.5, 0.35 M sodium citrate tribasic dihydrate and 24% w/v PEG3350