Data quality metrics extracted from 3u3u.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": "bda09bf6c7578a666129a3287fcf7606",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 69.774,
    "b": 69.774,
    "c": 85.473,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [18.220,2.500],
    "number_observations_unique": 8629,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 14.500
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 3.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.590,2.500],
      "number_observations": 3138,
      "number_observations_unique": 845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 8.100
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.670
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.590],
      "number_observations": 3197,
      "number_observations_unique": 859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 9.200
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.680
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.690],
      "number_observations": 3128,
      "number_observations_unique": 829,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 10.700
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.720
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.810],
      "number_observations": 3263,
      "number_observations_unique": 866,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 11.300
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.740
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.960],
      "number_observations": 3240,
      "number_observations_unique": 859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 14.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.750
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.150],
      "number_observations": 3157,
      "number_observations_unique": 841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 15.700
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.740
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.390],
      "number_observations": 3264,
      "number_observations_unique": 869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 14.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.750
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.730],
      "number_observations": 3284,
      "number_observations_unique": 868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 20.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.770
        }
      ]
    },
    {
      "resolution_limits": [5.340,4.260],
      "number_observations": 3288,
      "number_observations_unique": 890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 19.700
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.680
        }
      ]
    },
    {
      "resolution_limits": [18.220,5.340],
      "number_observations": 3243,
      "number_observations_unique": 903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 20.100
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 3.550
        }
      ]
    }
  ]

}
  

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


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