3ODD

Comparison of the character and the speed of X-ray-induced structural changes of porcine pancreatic elastase at two temperatures, 100 and 15K. The data set was collected from region B of the crystal. Second step of radiation damage

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	15
Detector technology	CCD
Collection date	2008-03-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97895
Spacegroup name	P 21 21 21
Unit cell lengths	49.987, 57.778, 74.585
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.822 - 1.100
R-factor	0.1198
Rwork	0.119
R-free	0.13770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gvk
RMSD bond length	0.011
RMSD bond angle	1.206
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	AMoRE
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.140
High resolution limit [Å]	1.100	2.370	1.100
Rmerge	0.056	0.046	0.190
Number of reflections	80126
<I/σ(I)>	19.6	20.4	7.6
Completeness [%]	90.8	43.6	92.1
Redundancy	4	3.1	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	The initial concentration of the protein was 20 mg/ml in 10% glycerol solution. The reservoir contained a 250 mM Na2SO4, solution at pH 7.5 (adjusted with NaOH). For cryo-protection, the 250 mM Na2SO4 was supplemented with 25% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 291K