6OHJ

Crystal Structure of the Debrominase Bmp8 C82A in Complex with 2,3,4-tribromopyrrole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.91
Spacegroup name	P 61 2 2
Unit cell lengths	65.817, 65.817, 288.848
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	57.000 - 3.190
R-factor	0.234
Rwork	0.232
R-free	0.28240
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.545
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.15rc3_3435)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.000	3.249
High resolution limit [Å]	3.190	3.190
Rmerge	0.179	1.467
Rpim	0.046	0.240
Number of reflections	6726	332
<I/σ(I)>	15	2.4
Completeness [%]	98.5	100
Redundancy	16.2	17.5
CC(1/2)	0.990	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	282	2.3 M ammonium sulfate, 0.1 M BisTris propane pH 9.0, 7 mg/mL Bmp8