6RIZ

Crystal structure of gp41-1 intein (C1A, F65W, D107C)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 65 2 2
Unit cell lengths	90.220, 90.220, 71.734
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.110 - 1.850
R-factor	0.1714
Rwork	0.170
R-free	0.20230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qaz
RMSD bond length	0.007
RMSD bond angle	0.914
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.117	0.773
Number of reflections	15226	741
<I/σ(I)>	33	2.7
Completeness [%]	100.0	99.1
Redundancy	33.5	14.3
CC(1/2)	1.000	0.554

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	bis-tris pH 5.5, ammonium sulfate, polyethylene glycol 3350