4QFQ

Crystal structure of natvie Npu DnaE split intein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	298
Detector technology	CCD
Collection date	2013-07-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97622
Spacegroup name	P 21 21 21
Unit cell lengths	34.798, 48.694, 75.686
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.517 - 2.035
R-factor	0.2361
Rwork	0.230
R-free	0.28730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nzm
RMSD bond length	0.018
RMSD bond angle	1.412
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.520	26.517	2.100
High resolution limit [Å]	2.035	9.506	2.030
Number of reflections	8498
Completeness [%]	97.7	99.01	97.39

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	291	0.2M ammonium sulfate, 0.1M sodium cacodylate trihydrate, 30% Polyethylene glycol(PEG) 8,000, pH 6.5, VAPOR DIFFUSION, temperature 291K