7E8P

Crystal structure of a Flavin-dependent Monooxygenase HadA wild type 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	2018-03-13
Detector	BRUKER PHOTON 100
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	97.817, 161.855, 168.647
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.710 - 2.300
R-factor	0.2137
Rwork	0.211
R-free	0.26540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jhm
RMSD bond length	0.008
RMSD bond angle	1.508
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]	20.740	20.740	2.340
High resolution limit [Å]	2.300	12.600	2.300
Rmerge	0.110	0.050	0.426
Rmeas	0.122	0.053	0.505
Rpim	0.052	0.018	0.264
Total number of observations	586952	4090	19121
Number of reflections	118305	560	5743
<I/σ(I)>	9.9	24.6	2.4
Completeness [%]	99.3	69	98.1
Redundancy	5	7.3	3.3
CC(1/2)	0.993	0.999	0.879

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