5XRF

Crystal structure of Da-36, a thrombin-like enzyme from Deinagkistrodon acutus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-11-13
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	87.481, 87.481, 104.674
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.880 - 2.200
R-factor	0.184
Rwork	0.179
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gso
RMSD bond length	0.006
RMSD bond angle	0.843
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.250
High resolution limit [Å]	2.200	2.200
Rmerge	0.095	0.729
Number of reflections	23907
<I/σ(I)>	27.52	6.576
Completeness [%]	99.8	100
Redundancy	10.8	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		289	0.2M magnesium acetate tetrahydrate, 0.1M sodium cacodylate trihydrate pH 6.5, 20% polyethylene glycol 8000