3BYC

Joint neutron and X-ray structure of diisopropyl fluorophosphatase. Deuterium occupancies are 1-Q, where Q is occupancy of H

Experimental procedure

Experimental method	WAVELENGTH-RESOLVED LAUE
Temperature [K]	300
Detector technology	TOF AREA DETECTOR
Collection date	2007-01-01
Detector	BNL
Wavelength(s)	0.6, 7.0
Spacegroup name	P 21 21 21
Unit cell lengths	43.441, 83.291, 87.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.540 - 2.200
Rwork	0.264
R-free	0.31500
Structure solution method	existing x-ray model used
RMSD bond length	0.005
RMSD bond angle	1.000
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall
Low resolution limit [Å]	38.910
High resolution limit [Å]	1.850
Number of reflections	12068
Completeness [%]	43.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	298	PEG 4000, pH 6.5, vapor diffusion, temperature 298K
2	VAPOR DIFFUSION, HANGING DROP	6.5	298	PEG 4000, pH 6.5, vapor diffusion, hanging drop, temperature 298K