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

Data quality metrics extracted from 4eqs.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": "cf187862e7642b72acf027337d4f9896",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 76.18,
    "b": 65.42,
    "c": 94.57,
    "alpha": 90.00,
    "beta": 104.74,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [51.350,1.500],
    "number_observations_unique": 137217,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 17.100
      },
      {
        "type": "Completeness",
        "value": 95.400
      },
      {
        "type": "Redundancy",
        "value": 7.280
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.550,1.500],
      "number_observations": 73959,
      "number_observations_unique": 11458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.366
        },
        {
          "type": "I/SigI",
          "value": 4.600
        },
        {
          "type": "Completeness",
          "value": 79.800
        },
        {
          "type": "Redundancy",
          "value": 6.370
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.550],
      "number_observations": 100942,
      "number_observations_unique": 13618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "I/SigI",
          "value": 5.200
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 7.340
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.620],
      "number_observations": 103438,
      "number_observations_unique": 13757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "I/SigI",
          "value": 6.100
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 7.450
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.690],
      "number_observations": 103938,
      "number_observations_unique": 13810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "I/SigI",
          "value": 7.500
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 7.460
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.780],
      "number_observations": 104694,
      "number_observations_unique": 13905,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 9.700
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 7.460
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.890],
      "number_observations": 104846,
      "number_observations_unique": 13949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 13.100
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 7.470
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.040],
      "number_observations": 105652,
      "number_observations_unique": 14114,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 18.100
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 7.450
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.240],
      "number_observations": 105030,
      "number_observations_unique": 14128,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 23.400
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 7.410
        }
      ]
    },
    {
      "resolution_limits": [3.230,2.560],
      "number_observations": 104301,
      "number_observations_unique": 14280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 31.100
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 7.280
        }
      ]
    },
    {
      "resolution_limits": [51.350,3.230],
      "number_observations": 99072,
      "number_observations_unique": 14198,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 49.900
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 6.910
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	51.350	51.350	1.620
High resolution limit [Å]	1.500	3.230	1.550
R(merge)	0.0450	0.0250	0.3190
Completeness [%]	95.4	96.8	95.4
Multiplicity	7.3	6.9	7.3

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
51.350	-	3.230	0.0250	96.8	6.9
3.230	-	2.560	0.0350	98.9	7.3
2.560	-	2.240	0.0470	98.4	7.4
2.240	-	2.040	0.0630	97.8	7.5
2.040	-	1.890	0.0910	97.4	7.5
1.890	-	1.780	0.1310	96.9	7.5
1.780	-	1.690	0.1910	96.4	7.5
1.690	-	1.620	0.2560	96.0	7.5
1.620	-	1.550	0.3190	95.4	7.3
1.550	-	1.500	0.3660	79.8	6.4