Data quality metrics extracted from 3u1x.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": "845fbfe306a545e57ced74202e12f3f2",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 38.690,
    "b": 41.214,
    "c": 77.324,
    "alpha": 92.98,
    "beta": 91.64,
    "gamma": 117.97
  },
  "wavelengths": [0.97907],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27.459,1.70],
    "number_observations_unique": 44063,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 12.000
      },
      {
        "type": "Completeness",
        "value": 93.200
      },
      {
        "type": "Redundancy",
        "value": 3.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.760,1.700],
      "number_observations": 15094,
      "number_observations_unique": 7644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.521
        },
        {
          "type": "I/SigI",
          "value": 1.58
        },
        {
          "type": "Completeness",
          "value": 83.000
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.760],
      "number_observations": 17087,
      "number_observations_unique": 8570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.383
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 93.700
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.830],
      "number_observations": 16765,
      "number_observations_unique": 8397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 94.000
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.910],
      "number_observations": 18958,
      "number_observations_unique": 9503,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 93.700
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.020],
      "number_observations": 16651,
      "number_observations_unique": 8344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 6.6
        },
        {
          "type": "Completeness",
          "value": 94.600
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.140],
      "number_observations": 17887,
      "number_observations_unique": 8959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 9.0
        },
        {
          "type": "Completeness",
          "value": 94.500
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.310],
      "number_observations": 17284,
      "number_observations_unique": 8666,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 11.2
        },
        {
          "type": "Completeness",
          "value": 95.000
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.540],
      "number_observations": 17147,
      "number_observations_unique": 8593,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 15.6
        },
        {
          "type": "Completeness",
          "value": 94.600
        }
      ]
    },
    {
      "resolution_limits": [3.660,2.900],
      "number_observations": 17616,
      "number_observations_unique": 8835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 26.5
        },
        {
          "type": "Completeness",
          "value": 94.300
        }
      ]
    },
    {
      "resolution_limits": [27.459,3.660],
      "number_observations": 17565,
      "number_observations_unique": 8802,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 38.0
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    }
  ]

}
  

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


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