4GIG

crystal structure of T69A mutant of trapped Dnae intein precursor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-05-23
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 4
Unit cell lengths	93.630, 93.630, 41.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.380 - 1.800
R-factor	0.226
Rwork	0.226
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nzm
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	PHASER
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.610	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.034	0.342
Number of reflections	16661
<I/σ(I)>	13.6	2.5
Completeness [%]	99.3	98.2
Redundancy	2.56	2.37

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	52% ammonium sulfate, 100 mM HEPES, 2% isopropanol , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K