4PGG

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	2013-04-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	73.232, 96.286, 124.282
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.058 - 2.015
R-factor	0.1764
Rwork	0.175
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.910
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	2.040
High resolution limit [Å]	2.010	5.450	2.010
Rmerge	0.086	0.049	0.544
Total number of observations	405174
Number of reflections	58382
<I/σ(I)>	14
Completeness [%]	99.5	99	96.7
Redundancy	6.9	6.8	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	277	0.07M Bis-Tris propane, 0.03M Citric acid, 20% PEG 3350