3EBK

Crystal structure of major allergens, Bla g 4 from cockroaches

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2006-01-01
Detector	ADSC
Wavelength(s)	0.9797, 0.9799, 0.9600
Spacegroup name	P 41
Unit cell lengths	60.166, 60.166, 124.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.900
Rwork	0.218
R-free	0.25300
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	1.508
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.064	0.048	0.500
Number of reflections	45386
<I/σ(I)>	43.189
Completeness [%]	99.9	99.5	100
Redundancy	15	14.9	14.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	7.5	298	0.1M HEPES, 1.5M sodium citrate, 3% acetone, pH 7.5, hanging drop, temperature 298K