1LW1

Crystal Structure Of Mycobacterium Tuberculosis Alkylperoxidase Ahpd H137F mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	110
Detector technology	CCD
Collection date	2002-04-16
Detector	ADSC QUANTUM 4
Wavelength(s)	0.87
Spacegroup name	C 1 2 1
Unit cell lengths	96.603, 62.184, 89.481
Unit cell angles	90.00, 121.81, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.19
Rwork	0.184
R-free	0.28600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gu9
RMSD bond length	0.008
RMSD bond angle	18.830 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS (1.1)
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.110	0.240
Total number of observations	396017 *
Number of reflections	18396
<I/σ(I)>	9.188	2.94
Completeness [%]	92.5	70.3
Redundancy	3.42	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2 *	290	100MM SODIUM CITRATE BUFFER, PH 5.6, CONTAINING 200MM AMMONIUM ACETATE AND 26% PEG 4000. MIXED IN EQUAL VOLUME WITH AHPD (4.5 MG/ML) IN 25MM MOPS BUFFER, PH 7.2, CONTAINING 50MM KCL, 10% GLYCEROL, 0.1MM EDTA, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4.5 (mg/ml)
2	1	drop	MOPS	25 (mM)	pH7.2
3	1	drop		50 (mM)
4	1	drop	glycerol	10 (%)
5	1	drop	EDTA	0.1 (mM)
6	1	drop	dithiothreitol	5.0 (mM)
7	1	reservoir	sodium citrate	100 (mM)	pH5.6
8	1	reservoir	ammonium acetate	200 (mM)
9	1	reservoir	PEG4000	26 (%)