Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 4yjw.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": "d5801e2353e9ef0d2b0267e6d92fb6f6",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 70.766,
    "b": 70.766,
    "c": 67.473,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.652,1.80],
    "number_observations": 187648,
    "number_observations_unique": 16483,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.080
      },
      {
        "type": "R(meas)",
        "value": 0.088
      },
      {
        "type": "I/SigI",
        "value": 16.130
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.17
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.860,1.800],
      "number_observations": 12263,
      "number_observations_unique": 2858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.739
        },
        {
          "type": "R(meas)",
          "value": 0.843
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.860],
      "number_observations": 19008,
      "number_observations_unique": 3223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.605
        },
        {
          "type": "R(meas)",
          "value": 0.664
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.940],
      "number_observations": 19963,
      "number_observations_unique": 3117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.427
        },
        {
          "type": "R(meas)",
          "value": 0.465
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.030],
      "number_observations": 18244,
      "number_observations_unique": 2843,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "R(meas)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.130],
      "number_observations": 20532,
      "number_observations_unique": 3194,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "R(meas)",
          "value": 0.199
        },
        {
          "type": "I/SigI",
          "value": 10.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.270],
      "number_observations": 19050,
      "number_observations_unique": 2952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 12.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.440],
      "number_observations": 19929,
      "number_observations_unique": 3085,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 16.7
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.690],
      "number_observations": 19338,
      "number_observations_unique": 2992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 22.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.070],
      "number_observations": 19617,
      "number_observations_unique": 3057,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 35.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [28.652,3.870],
      "number_observations": 19704,
      "number_observations_unique": 3073,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 47.0
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	28.652	28.652	1.940
High resolution limit [Å]	1.800	3.870	1.860
R(merge)	0.0800	0.0310	0.6050
R(meas)	0.0880	0.0340	0.6640
Completeness [%]	100.0	99.6	100.0
Multiplicity	6.2	-	-

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]
28.652	-	3.870	0.0310	0.0340	99.6
3.870	-	3.070	0.0430	0.0470	100.0
3.070	-	2.690	0.0740	0.0800	100.0
2.690	-	2.440	0.1050	0.1140	100.0
2.440	-	2.270	0.1390	0.1510	100.0
2.270	-	2.130	0.1820	0.1990	100.0
2.130	-	2.030	0.2680	0.2910	100.0
2.030	-	1.940	0.4270	0.4650	100.0
1.940	-	1.860	0.6050	0.6640	100.0
1.860	-	1.800	0.7390	0.8430	100.0