Data quality metrics extracted from 3ujh.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": "caa6d4ef793a5baf3b50cd1ad8249056",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 77.82,
    "b": 111.36,
    "c": 137.28,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.100],
    "number_observations_unique": 67619,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.156
      },
      {
        "type": "I/SigI",
        "value": 8.860
      },
      {
        "type": "Completeness",
        "value": 96.100
      },
      {
        "type": "Redundancy",
        "value": 4.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.15,2.10],
      "number_observations": 14829,
      "number_observations_unique": 4008,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.529
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 78.50
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [2.21,2.15],
      "number_observations": 19275,
      "number_observations_unique": 4705,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.482
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 94.40
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.21],
      "number_observations": 19423,
      "number_observations_unique": 4683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.454
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 95.90
        }
      ]
    },
    {
      "resolution_limits": [2.35,2.28],
      "number_observations": 18799,
      "number_observations_unique": 4541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.408
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 96.30
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.35],
      "number_observations": 18557,
      "number_observations_unique": 4475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 96.50
        }
      ]
    },
    {
      "resolution_limits": [2.51,2.42],
      "number_observations": 17996,
      "number_observations_unique": 4320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.337
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 96.90
        }
      ]
    },
    {
      "resolution_limits": [2.60,2.51],
      "number_observations": 17298,
      "number_observations_unique": 4167,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 97.20
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.60],
      "number_observations": 16855,
      "number_observations_unique": 4040,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 97.50
        }
      ]
    },
    {
      "resolution_limits": [2.83,2.71],
      "number_observations": 16127,
      "number_observations_unique": 3872,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "I/SigI",
          "value": 6.4
        },
        {
          "type": "Completeness",
          "value": 98.00
        }
      ]
    },
    {
      "resolution_limits": [2.97,2.83],
      "number_observations": 15673,
      "number_observations_unique": 3762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "I/SigI",
          "value": 7.0
        },
        {
          "type": "Completeness",
          "value": 98.30
        }
      ]
    },
    {
      "resolution_limits": [3.13,2.97],
      "number_observations": 14861,
      "number_observations_unique": 3572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 8.2
        },
        {
          "type": "Completeness",
          "value": 98.30
        }
      ]
    },
    {
      "resolution_limits": [3.32,3.13],
      "number_observations": 14100,
      "number_observations_unique": 3380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 10.3
        },
        {
          "type": "Completeness",
          "value": 98.50
        }
      ]
    },
    {
      "resolution_limits": [3.55,3.32],
      "number_observations": 13344,
      "number_observations_unique": 3217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 13.9
        },
        {
          "type": "Completeness",
          "value": 98.80
        }
      ]
    },
    {
      "resolution_limits": [3.83,3.55],
      "number_observations": 12406,
      "number_observations_unique": 2991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 17.5
        },
        {
          "type": "Completeness",
          "value": 98.80
        }
      ]
    },
    {
      "resolution_limits": [4.20,3.83],
      "number_observations": 11454,
      "number_observations_unique": 2775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 20.2
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [4.70,4.20],
      "number_observations": 10275,
      "number_observations_unique": 2522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 22.0
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [5.42,4.70],
      "number_observations": 9205,
      "number_observations_unique": 2254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 18.2
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [6.64,5.42],
      "number_observations": 7808,
      "number_observations_unique": 1928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 11.6
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [9.39,6.64],
      "number_observations": 6015,
      "number_observations_unique": 1531,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 19.0
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [50,9.39],
      "number_observations": 3190,
      "number_observations_unique": 876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 37.9
        },
        {
          "type": "Completeness",
          "value": 95.50
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.210
High resolution limit [Å] 2.100 9.390 2.150
R(merge) 0.1560 0.0310 0.4820
Completeness [%] 96.1 95.5 94.4
Multiplicity 4.1 - -


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
50.000-9.390 0.0310 95.5 -
9.390-6.640 0.0620 99.7 -
6.640-5.420 0.1020 99.6 -
5.420-4.700 0.0670 99.5 -
4.700-4.200 0.0640 98.9 -
4.200-3.830 0.0660 99.0 -
3.830-3.550 0.0780 98.8 -
3.550-3.320 0.0900 98.8 -
3.320-3.130 0.1210 98.5 -
3.130-2.970 0.1550 98.3 -
2.970-2.830 0.1990 98.3 -
2.830-2.710 0.2240 98.0 -
2.710-2.600 0.2680 97.5 -
2.600-2.510 0.3120 97.2 -
2.510-2.420 0.3370 96.9 -
2.420-2.350 0.3810 96.5 -
2.350-2.280 0.4080 96.3 -
2.280-2.210 0.4540 95.9 -
2.210-2.150 0.4820 94.4 -
2.150-2.100 0.5290 78.5 3.7