3UMD

Structure of pB intermediate of Photoactive yellow protein (PYP) at pH 4.

Experimental procedure

Experimental method	LAUE
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-ID-B
Synchrotron site	APS
Beamline	14-ID-B
Temperature [K]	293
Detector technology	CCD
Detector	MAR CCD 165 mm
Wavelength(s)	1.0 - 1.2
Spacegroup name	P 63
Unit cell lengths	66.900, 66.900, 40.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.800
Rwork	0.196
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2phy
RMSD bond length	0.006
RMSD bond angle	1.513
Data reduction software	XFIT
Refinement software	CNS (1.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	1.600
Number of reflections	10000
Completeness [%]	100.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	3 M Ammonium Sulfate, 50 mM Sodium Phosphate, pH 4, VAPOR DIFFUSION, SITTING DROP, temperature 293K