1DY4

CBH1 IN COMPLEX WITH S-PROPRANOLOL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	R-AXIS IIC
Spacegroup name	I 2 2 2
Unit cell lengths	82.960, 83.110, 110.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.900
R-factor	0.197 *
Rwork	0.191
R-free	0.22400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cel
RMSD bond length	0.007
RMSD bond angle	1.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS (1.0)
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.600	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.043	0.095
Total number of observations	375375 *
Number of reflections	30518
<I/σ(I)>	32.6	12.3
Completeness [%]	100.0	100
Redundancy	12.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7		HANGING DROPS. EQUAL VOLUMES OF 9 MG/ML PROTEIN/7.5 MM S-PROPRANOLOL AND RESERVOIR SOLUTION CONTAINING 0.1 M MES (PH 7.0), 24% (W/V) MONOMETHYL ETHER PEG 5000, 15% GLYCEROL AND 10 MM COCL2.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	9 (mg/ml)
2	1	drop	(S)-propanolol	7.5 (mM)
3	1	reservoir	MES	100 (mM)
4	1	reservoir	mPEG5000	24 (%(w/v))
5	1	reservoir	glycerol	15 (%(v/v))
6	1	reservoir		10 (mM)