6SBR

The crystal structure of PfA-M1 in complex with 7-amino-1,4-dibromo-5,7,8,9-tetrahydrobenzocyclohepten-6-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	77.161, 109.662, 113.519
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.815 - 1.540
R-factor	0.1449
Rwork	0.143
R-free	0.18100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6sbq
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.815	63.815	1.520
High resolution limit [Å]	1.430	4.290	1.430
Rmerge	0.080	0.035	11.977
Rmeas	0.089	0.039	13.268
Total number of observations	929050
Number of reflections	172697	6939	27043
<I/σ(I)>	10.98	38.84	0.15
Completeness [%]	97.6	98.8	95.4
Redundancy	5.38	5.189	5.336
CC(1/2)	0.998	0.998	0.140

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	20% PEG 3350, 0.1M BIS-TRIS propane pH 6.5, 0.2M sodium malonate dibasic