5C0U

Crystal structure of the copper-bound form of MerB mutant D99S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-04-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.376
Spacegroup name	P 1 21 1
Unit cell lengths	37.903, 88.958, 52.005
Unit cell angles	90.00, 100.64, 90.00

Refinement procedure

Resolution	31.071 - 1.870
R-factor	0.1507
Rwork	0.147
R-free	0.19180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f0o
RMSD bond length	0.009
RMSD bond angle	1.233
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.870	5.070	1.870
Rmerge	0.052	0.038	0.143
Rmeas	0.061	0.045	0.170
Rpim	0.032	0.023	0.091
Total number of observations	86858
Number of reflections	25316
<I/σ(I)>	12.5
Completeness [%]	90.4	93	74.3
Redundancy	3.4	3.5	3.3
CC(1/2)		0.997	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	296	23 % polyethylene glycol 2000 MME, 0.2 M sodium acetate pH 5.5, 0.2 M potassium bromide. Before flash freezing, the same precipitant was used except 25 % polyethylene glycol 2000 MME was used as a cryo-protectant.