3BAI

Human Pancreatic Alpha Amylase with Bound Nitrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	52.990, 69.110, 132.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.940 - 1.900
Rwork	0.169
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bsi
RMSD bond length	0.007
RMSD bond angle	1.490
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	1.900
Rmerge	0.062
Number of reflections	39142
<I/σ(I)>	21.7
Redundancy	6.84

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	300	60% 2-methylpentane-2,4-diol, 100 mM cacodylate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 300K