4PGH

Caffeic acid O-methyltransferase from Sorghum bicolor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	76.777, 63.900, 152.468
Unit cell angles	90.00, 93.02, 90.00

Refinement procedure

Resolution	48.944 - 2.800
R-factor	0.2062
Rwork	0.204
R-free	0.25210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pgg
RMSD bond length	0.002
RMSD bond angle	0.469
Data reduction software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.060	0.032	0.182
Total number of observations	137715
Number of reflections	36659
<I/σ(I)>	16.5
Completeness [%]	99.6	97.7	99.6
Redundancy	3.8	3.6	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2M MgCl2, 0.1M TRIS, 25% PEG 3350, 1mM SAM