6SBQ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9778
Spacegroup name	P 21 21 21
Unit cell lengths	75.079, 109.241, 113.053
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.181 - 1.330
R-factor	0.1467
Rwork	0.145
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x2u
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.560	78.560	1.350
High resolution limit [Å]	1.330	7.280	1.330
Rmerge	0.083	0.023	2.603
Rmeas	0.093	0.026	2.907
Rpim	0.041	0.011	1.270
Total number of observations	1069110	6951	51029
Number of reflections	212264	1466	10342
<I/σ(I)>	9.2	44.2	0.5
Completeness [%]	99.8	99.5	99.1
Redundancy	5	4.7	4.9
CC(1/2)	0.999	0.999	0.297

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG 3350, 0.2M di-sodium malonate