5ZVD

The crystal structure of NSun6 from Pyrococcus horikoshii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-13
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9777
Spacegroup name	P 1
Unit cell lengths	52.195, 52.605, 83.968
Unit cell angles	81.78, 81.78, 67.93

Refinement procedure

Resolution	48.140 - 2.594
R-factor	0.1806
Rwork	0.178
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wwq
RMSD bond length	0.005
RMSD bond angle	0.889
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.594	7.050	2.600
Rmerge	0.115	0.063	0.392
Rmeas	0.124	0.068	0.430
Rpim	0.046	0.025	0.172
Number of reflections	23084	1222	883
<I/σ(I)>	5.7
Completeness [%]	91.4	96.4	67
Redundancy	6.7	7.1	5.4
CC(1/2)		0.994	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	magnesium acetate tetrahydrate,Sodium sodium cacodylate trihydrate , polyethylene glycol 8,000