Data quality metrics extracted from 3bem.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": "5fb0862b1a1dc4bfda068b503f6981b3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 51.62,
    "b": 69.20,
    "c": 61.85,
    "alpha": 90.00,
    "beta": 100.54,
    "gamma": 90.00
  },
  "wavelengths": [0.91840,0.97939,0.97953],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.583,1.65],
    "number_observations_unique": 51334,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 8.980
      },
      {
        "type": "Completeness",
        "value": 97.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.71,1.65],
      "number_observations": 16811,
      "number_observations_unique": 9336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 89.90
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.71],
      "number_observations": 18708,
      "number_observations_unique": 10127,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 97.20
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.78],
      "number_observations": 18027,
      "number_observations_unique": 9778,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "I/SigI",
          "value": 4.5
        },
        {
          "type": "Completeness",
          "value": 97.40
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.86],
      "number_observations": 18585,
      "number_observations_unique": 10100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Completeness",
          "value": 97.80
        }
      ]
    },
    {
      "resolution_limits": [2.08,1.96],
      "number_observations": 17874,
      "number_observations_unique": 9721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 7.0
        },
        {
          "type": "Completeness",
          "value": 97.60
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.08],
      "number_observations": 18232,
      "number_observations_unique": 9972,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 8.9
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.24],
      "number_observations": 17812,
      "number_observations_unique": 9803,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 11.0
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.46],
      "number_observations": 18179,
      "number_observations_unique": 10152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 12.7
        },
        {
          "type": "Completeness",
          "value": 98.00
        }
      ]
    },
    {
      "resolution_limits": [3.55,2.82],
      "number_observations": 17911,
      "number_observations_unique": 10028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 15.4
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    },
    {
      "resolution_limits": [28.583,3.55],
      "number_observations": 17785,
      "number_observations_unique": 9996,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 17.9
        },
        {
          "type": "Completeness",
          "value": 97.20
        }
      ]
    }
  ]

}
  

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


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