4XUK

Crystal structure of hydrolase AbOPH in beta lactamase superfamily

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-09-17
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	76.812, 82.735, 99.767
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.836 - 2.000
R-factor	0.2058
Rwork	0.204
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4le6
RMSD bond length	0.008
RMSD bond angle	1.224
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.063	0.036	0.187
Rmeas	0.066	0.038	0.196
Rpim	0.019	0.012	0.057
Total number of observations	515255
Number of reflections	43098
<I/σ(I)>	28.3
Completeness [%]	98.6	94.6	99.1
Redundancy	12	11.2	11.6
CC(1/2)		0.999	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.12 M Monosaccharides(0.2 M D-glucose, 0.2 M D-mannose,0.2 M D-galactose, 0.2 M L-fucose, 0.2 M D-xylose, 0.2 M N-acetyl-D-glucosamine), 0.1 M Buffer system 1(1M MES/Imidazole), pH 6.5, 12.5% (w/v) PEG1000, 12.5% (w/v) PEG3350, 12.5% (v/v) MPD