MxiCNΔ73 methylated  MxiCNΔ73 methylated  MxiCFL  MxiCFL SeMet
A. Data collection     Peak  Inflexion  Rm1  Rm2
No. crystals used  1  1  1  1
X-ray source  ESRF ID29  Diamond I03  ESRF ID29  ESRF ID29
Detector  ADSC CCD scanner  ADSC CCD scanner  ADSC CCD scanner  ADSC CCD scanner
Wavelength (Å)  0.9756  0.9757  0.9760  0.9799  0.9801  1.033  0.9756
Space group (Z)  P222 (8)  P212121 (12)  P43212 (16)  P43212 (8)
Unit-cell dimensions
 a (Å)  83.48  89.31  91.37  85.54
 b (Å)  83.45  102.97  91.37  85.54
 c (Å)  117.07  123.57  215.84  118.2
Resolution limits (Å)  42.0–2.5 (2.64–2.50)  50.4–2.85 (3.00–2.85)  38.6–3.0 (3.16–3.00)  33.0–3.5 (3.69–3.50)  30.3–3.6 (3.79–3.60)  30.3–3.6 (3.79–3.60)  32.22–3.7 (3.90–3.70)
Measured reflections  100,493 (14,918)  84,697 (9,365)  129,136 (18,976)  49,227 (7385)  69,519 (10,267)  69,324 (10,270)  42,578 (6366)
Unique reflections  28,754 (4173)  26,409 (3546)  18,797 (2675)  5964 (848)  5539 (773)  5525 (773)  4982 (714)
Completeness (%)  99.4 (99.9)  98.6 (93.3)  98.5 (98.4)  99.9 (99.9)  99.6 (99.9)  99.8 (99.9)  98.3 (99.3)
Multiplicity  3.5 (3.6)  3.2 (2.6)  6.9 (7.1)  8.3 (8.7)  12.6 (13.3)  12.5 (13.3)  8.5 (8.9)
R merge  0.068 (0.518)  0.112 (0.490)  0.072 (0.434)  0.136 (0.453)  0.135 (0.526)  0.142 (0.533)  0.140 (0.487)
R pim  0.035 (0.269)  0.060 (0.283)  0.027 (0.164)  0.047 (0.153)  0.039 (0.144)  0.040 (0.145)  0.047 (0.160)
Average I/σ(I)  14.2 (2.7)  10.7 (2.4)  14.0 (4.5)  17.5 (4.9)  20.3 (5.3)  20.4 (5.4)  16.3(4.5)
Wilson B-value (Å2)  59.3  65.5  171  79.5  59.0  55.3  62.7
B. Refinement  C. MAD Phasing statistics
Resolution Range (Å)  42.0–2.5 (2.65–2.50)  50.4–2.85 (3.00–2.85)  38.6–3.0 (3.18–3.0)  SHARP FOMacentrics: 0.945 (32–14 Å); 0.491 (32–3.5 Å); 0.174 (3.6–3.5 Å)
Working set reflections  23,449 (3,933)  25,054 (3,693)  17,728 (2,762)  SHARP FOMcentrics: 0.789 (32–14 Å); 0.395 (32–3.5 Å); 0.127 (3.6–3.5 Å)
Free set reflections  1259 (217)  1314 (211)  1014 (154)
R  0.211 (0.237)  0.244 (0.245)  0.246 (0.306)  SHARP phasing power (iso/ano):
R free  0.265 (0.278)  0.273 (0.295)  0.270 (0.375)  Peak: (-)/1.3; Inflexion: 1.3/0.1; Rm1:0.4/0.9;Rm2:0.3/0.6
Residues  A/B:64-355  A:73-355  A/B:73-355  Solvent flattened FOMoverall: 0.897 (32–8 Å); 0.870 (32–3.5 Å); 0.799 (3.6–3.5 Å)
B:73-355
C:72-352
Protein atoms  4776  6967  4750
Water molecules  191  135  13
r.m.s.d. from ideal
 Bond lengths (Å)  0.006  0.006  0.005
 Bond angles (deg.)  0.935  0.821  0.773
Mean protein B-factor (Å2)  62.8  60.0  140
Ramachandran plot (non-Gly and Pro), residues in
 Favored regions (%)  94.4  95.8  92.2
 Allowed regions (%)  97.6  99.5  98.4
PDB ID  2VJ4  2VIX  2VJ5