4HK6

Crystal structure of Cordyceps militaris IDCase in complex with 5-nitro-uracil

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	77.259, 145.284, 77.506
Unit cell angles	90.00, 95.84, 90.00

Refinement procedure

Resolution	77.100 - 2.300
R-factor	0.1556
Rwork	0.153
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hk5
RMSD bond length	0.007
RMSD bond angle	1.099
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.104	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.123	0.048	0.481
Number of reflections	75264
<I/σ(I)>	8.3
Completeness [%]	99.7	99.8	97.6
Redundancy	3.6	3.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	25% PEG3350, 0.2 M magnesium chloride, 0.1 M Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K