6SJJ

A new modulated crystal structure of ANS complex of St John's wort Hyp-1 protein with 36 protein molecules in the asymmetric unit of the supercell

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-12
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.918
Spacegroup name	C 1 2 1
Unit cell lengths	145.850, 145.850, 385.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.580 - 2.300
R-factor	0.2264
Rwork	0.226
R-free	0.25480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n3e
RMSD bond length	0.010
RMSD bond angle	1.837
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.580	2.390
High resolution limit [Å]	2.300	2.300
Rmerge	0.066	0.691
Number of reflections	127324	24778
<I/σ(I)>	6.22
Completeness [%]	99.3
Redundancy	7.2
CC(1/2)	0.978	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	0.1 M HEPES buffer pH 7.5, 1.3 M sodium citrate precipitant pH 6.3, 1:1 protein:reservoir volume ratio