5CQN

GTB mutant without 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	52.570, 149.820, 78.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.950 - 1.610
R-factor	0.1851
Rwork	0.184
R-free	0.20650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lz0
RMSD bond length	0.012
RMSD bond angle	1.476
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]	74.950	19.560	1.670
High resolution limit [Å]	1.610	3.460	1.610
Rmerge	0.037	0.019	0.318
Total number of observations	176577	19399	14687
Number of reflections	38967
<I/σ(I)>	18.5	61.7	3.5
Completeness [%]	96.4	89.8	97.4
Redundancy	4.5	5.04	3.75

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	30-40 mg/ml protein, 1% PEG (w/v) 4000, 4.5% MPD (v/v), 0.1 M ammonium sulfate, 0.07 M NaCl, 0.05 M ADA buffer, pH 7.5, 5 mM MnCl2 against a reservoir containing 2.7% (w/v) PEG 4000, 7% (v/v) MPD, 0.32 M ammonium sulfate, 0.25 M NaCl, and 0.2 M ADA pH 7.5