9J2L

4,5-DOPA-extradiol-dioxygenase from Mirabilis jalapa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97622
Spacegroup name	P 43 21 2
Unit cell lengths	142.370, 142.370, 131.628
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.900 - 2.280
R-factor	0.1485
Rwork	0.147
R-free	0.18550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8in2
RMSD bond length	0.008
RMSD bond angle	0.938
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.360
High resolution limit [Å]	2.280	2.280
Rmerge	0.091	0.576
Number of reflections	604642	62135
<I/σ(I)>	38	4.222
Completeness [%]	100.0	100
Redundancy	9.7	9.9
CC(1/2)	0.980	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		283	0.2 M ammonium citrate tribasic pH6.8, 10% PEG3350