5CQM

GTB mutant with mercury - E303C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	2011-11-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	52.670, 149.530, 79.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.740 - 1.650
R-factor	0.1745
Rwork	0.173
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lz0
RMSD bond length	0.016
RMSD bond angle	1.747
Data reduction software	CrystalClear
Data scaling software	d*TREK (9.4SSI)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.740	19.820	1.710
High resolution limit [Å]	1.650	3.550	1.650
Rmerge	0.044	0.030	0.309
Total number of observations	173599	19798	13604
Number of reflections	37346
<I/σ(I)>	14.9	37	3.7
Completeness [%]	98.1	100	94.3
Redundancy	4.61	4.88	3.86

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	10 ul drops with 6-8 mg/ml protein, 70 mM N-(2-acetamido)-2-iminodiacetic acid (ADA) pH 7.5, 50 mM, sodium acetate pH 4.6, 40 mM NaCl, 5-8 mM MnCl2, 2.5% (v/v) 2-methyl-2,4-pentanediol (MPD), 5%(v/v) glycerol, 2%(w/v) PEG 4000, and 0.3-0.5 mM 3-chloromercuri-2-methoxypropylurea suspended over 1 ml of a resevoir solution: 50 mM ADA pH 7.5, 10 mM MnCl2, 100 mM ammonium sulfate, 5%(v/v) MPD, 10%(v/v) glycerol, and 8-10%(w/v) PEG 4000