Data quality metrics extracted from 4hec.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "6246af039a43a11ff3b2b0d7930786f4",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 42.78,
    "b": 76.72,
    "c": 106.04,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.800],
    "number_observations_unique": 32926,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 27.290
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 4.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.850,1.800],
      "number_observations": 6727,
      "number_observations_unique": 2329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.434
        },
        {
          "type": "I/SigI",
          "value": 2.440
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.850],
      "number_observations": 6840,
      "number_observations_unique": 2292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.489
        },
        {
          "type": "I/SigI",
          "value": 2.170
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 6828,
      "number_observations_unique": 2275,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "I/SigI",
          "value": 5.640
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.950],
      "number_observations": 7036,
      "number_observations_unique": 2203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "I/SigI",
          "value": 4.900
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.010],
      "number_observations": 7114,
      "number_observations_unique": 2157,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "I/SigI",
          "value": 7.210
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.080],
      "number_observations": 7525,
      "number_observations_unique": 2103,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 9.230
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.150],
      "number_observations": 8022,
      "number_observations_unique": 1990,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 11.340
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.230],
      "number_observations": 7762,
      "number_observations_unique": 1883,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 15.740
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.320],
      "number_observations": 9134,
      "number_observations_unique": 1873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 19.060
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.430],
      "number_observations": 9303,
      "number_observations_unique": 1800,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 22.660
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.550],
      "number_observations": 9494,
      "number_observations_unique": 1714,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 27.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.680],
      "number_observations": 10301,
      "number_observations_unique": 1649,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 32.730
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.850],
      "number_observations": 10811,
      "number_observations_unique": 1512,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 44.750
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.040],
      "number_observations": 10278,
      "number_observations_unique": 1439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 52.950
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.290],
      "number_observations": 9343,
      "number_observations_unique": 1328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 62.460
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.600],
      "number_observations": 7576,
      "number_observations_unique": 1188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 74.100
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.650,4.020],
      "number_observations": 7571,
      "number_observations_unique": 1082,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 89.900
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [5.690,4.650],
      "number_observations": 6418,
      "number_observations_unique": 927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 88.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [8.050,5.690],
      "number_observations": 4984,
      "number_observations_unique": 738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 81.290
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50,8.050],
      "number_observations": 2625,
      "number_observations_unique": 444,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 102.630
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.900
High resolution limit [Å] 1.800 8.050 1.850
R(merge) 0.0360 0.0130 0.4890
Completeness [%] 99.1 98.0 97.5
Multiplicity 4.7 - -


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) Completeness [%]
50.000-8.050 0.0130 98.0
8.050-5.690 0.0180 100.0
5.690-4.650 0.0170 100.0
4.650-4.020 0.0170 99.8
4.020-3.600 0.0240 99.5
3.600-3.290 0.0260 100.0
3.290-3.040 0.0300 99.9
3.040-2.850 0.0380 100.0
2.850-2.680 0.0490 100.0
2.680-2.550 0.0580 100.0
2.550-2.430 0.0670 99.9
2.430-2.320 0.0780 99.9
2.320-2.230 0.1140 97.4
2.230-2.150 0.1410 98.6
2.150-2.080 0.1350 100.0
2.080-2.010 0.1590 99.9
2.010-1.950 0.2320 99.7
1.950-1.900 0.2230 98.4
1.900-1.850 0.4890 97.5
1.850-1.800 0.4340 96.4