4KL5

Crystal structure of NpuDnaE intein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	57.555, 66.700, 67.486
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.439 - 1.720
R-factor	0.1712
Rwork	0.169
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2keq
RMSD bond length	0.010
RMSD bond angle	1.251
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.820
High resolution limit [Å]	1.720	5.120	1.720
Rmerge	0.065	0.027	0.548
Number of reflections	28252
<I/σ(I)>		50.68	3.67
Completeness [%]	99.2	95.2	96.3
Redundancy	7.04	6.2	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.4 M tri-ammonium citrate/citric acid , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K