4OU1

Crystal structure of a computationally designed retro-aldolase covalently bound to folding probe 1 [(6-methoxynaphthalen-2-yl)(oxiran-2-yl)methanol]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.115869
Spacegroup name	P 31 2 1
Unit cell lengths	61.730, 61.730, 121.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.179 - 1.250
R-factor	0.1758
Rwork	0.175
R-free	0.20330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tc7
RMSD bond length	0.010
RMSD bond angle	1.403
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1593))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.280
High resolution limit [Å]	1.250	1.250
Rmerge	0.080	2.370
Number of reflections	74719
<I/σ(I)>	15.7	0.93
Completeness [%]	99.4	98.3
Redundancy	14.7	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	298	0.1 M phosphate/citrate, pH 4.2, 1.6 M sodium phosphate monobasic, 0.4 M potassium phosphate dibasic, VAPOR DIFFUSION, SITTING DROP, temperature 298K