9KDP

Crystal structure of monooxygenase PenE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	173.15
Detector technology	PIXEL
Collection date	2021-01-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978530
Spacegroup name	P 21 21 21
Unit cell lengths	70.377, 93.757, 172.229
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.380 - 2.592
R-factor	0.2094
Rwork	0.205
R-free	0.28210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f9p
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.380	2.690
High resolution limit [Å]	2.590	2.590
Rmerge	0.134	0.513
Number of reflections	35959	3392
<I/σ(I)>	13	2.75
Completeness [%]	99.4
Redundancy	13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION		289.15	20% w/v PEG 3350, 2% v/v TacsimateTM pH 5.0, 0.1 M sodium citrate tribasic dihydrate pH 5.6