Data quality metrics extracted from 3u1u.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": "754df2f97a54156a9835b1d1b74bb55f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 47.479,
    "b": 50.369,
    "c": 69.776,
    "alpha": 90.00,
    "beta": 103.37,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.00,1.80],
    "number_observations_unique": 29882,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 18.0335
      },
      {
        "type": "Completeness",
        "value": 99.86
      },
      {
        "type": "Redundancy",
        "value": 7.20
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.90,1.80],
      "number_observations": 30390,
      "number_observations_unique": 4298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.89
        },
        {
          "type": "Completeness",
          "value": 99.51
        },
        {
          "type": "Redundancy",
          "value": 7.07
        }
      ]
    },
    {
      "resolution_limits": [2.01,1.90],
      "number_observations": 29061,
      "number_observations_unique": 4085,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.53
        },
        {
          "type": "Completeness",
          "value": 99.78
        },
        {
          "type": "Redundancy",
          "value": 7.11
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.01],
      "number_observations": 27731,
      "number_observations_unique": 3877,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.34
        },
        {
          "type": "Completeness",
          "value": 99.93
        },
        {
          "type": "Redundancy",
          "value": 7.15
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.15],
      "number_observations": 26106,
      "number_observations_unique": 3621,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.20
        },
        {
          "type": "Completeness",
          "value": 99.99
        },
        {
          "type": "Redundancy",
          "value": 7.21
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.32],
      "number_observations": 24001,
      "number_observations_unique": 3294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.13
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.29
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.55],
      "number_observations": 22128,
      "number_observations_unique": 3016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.09
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.34
        }
      ]
    },
    {
      "resolution_limits": [3.29,2.85],
      "number_observations": 19598,
      "number_observations_unique": 2670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.05
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.34
        }
      ]
    },
    {
      "resolution_limits": [4.02,3.29],
      "number_observations": 16344,
      "number_observations_unique": 2256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.24
        }
      ]
    },
    {
      "resolution_limits": [5.69,4.02],
      "number_observations": 12882,
      "number_observations_unique": 1773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.27
        }
      ]
    },
    {
      "resolution_limits": [30.00,5.69],
      "number_observations": 7002,
      "number_observations_unique": 992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.02
        },
        {
          "type": "Completeness",
          "value": 99.16
        },
        {
          "type": "Redundancy",
          "value": 7.06
        }
      ]
    }
  ]

}
  

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


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