7KYR

Crystal structure of I107E CuB myoglobin (I107E L29H F43H sperm whale myoglobin)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	80
Detector technology	CCD
Collection date	2014-08-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 1 21 1
Unit cell lengths	34.016, 31.728, 71.283
Unit cell angles	90.00, 102.35, 90.00

Refinement procedure

Resolution	34.830 - 1.710
R-factor	0.1706
Rwork	0.166
R-free	0.20980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fwz
RMSD bond length	0.004
RMSD bond angle	0.772
Data reduction software	HKL-2000 (2.3.8)
Data scaling software	HKL-2000 (2.3.8)
Phasing software	PHENIX (1.8.2_1309)
Refinement software	PHENIX (1.19rc7_4070)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.073	0.054	0.635
Rmeas	0.077	0.057	0.698
Rpim	0.025	0.018	0.285
Total number of observations	124786
Number of reflections	16343	1718	1600
<I/σ(I)>	11.5
Completeness [%]	99.8	100	98.5
Redundancy	7.6	10.4	5.8
CC(1/2)		0.999	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.6	277	1.5-2.0 mM protein in 20 mM tris sulfate pH 8.0 buffer, mixed 1:1 with crystallization solution composed of 100 mM tris sulfate pH 8.6, 200 mM sodium acetate, and 30% w/v PEG 10000