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

Data quality metrics extracted from 3urz.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": "00ff6fc2ab506df41ac9967b8a71fdf6",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 30.703,
    "b": 41.597,
    "c": 236.878,
    "alpha": 90.00,
    "beta": 92.52,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.98021,0.97963],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.581,2.19],
    "number_observations_unique": 29857,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.035
      },
      {
        "type": "I/SigI",
        "value": 10.960
      },
      {
        "type": "Completeness",
        "value": 93.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.290,2.210],
      "number_observations": 10767,
      "number_observations_unique": 5529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.451
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 94.200
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.290],
      "number_observations": 10973,
      "number_observations_unique": 5661,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.396
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.380],
      "number_observations": 11013,
      "number_observations_unique": 5683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.490],
      "number_observations": 11068,
      "number_observations_unique": 5639,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.620],
      "number_observations": 11039,
      "number_observations_unique": 5587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.780],
      "number_observations": 11123,
      "number_observations_unique": 5717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 8.3
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.000],
      "number_observations": 10435,
      "number_observations_unique": 5415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 12.0
        },
        {
          "type": "Completeness",
          "value": 92.700
        }
      ]
    },
    {
      "resolution_limits": [3.770,3.300],
      "number_observations": 10465,
      "number_observations_unique": 5304,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 18.9
        },
        {
          "type": "Completeness",
          "value": 89.400
        }
      ]
    },
    {
      "resolution_limits": [4.740,3.770],
      "number_observations": 10221,
      "number_observations_unique": 5232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 26.0
        },
        {
          "type": "Completeness",
          "value": 88.700
        }
      ]
    },
    {
      "resolution_limits": [29.581,4.740],
      "number_observations": 10560,
      "number_observations_unique": 5413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 28.2
        },
        {
          "type": "Completeness",
          "value": 89.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	29.581	29.581	2.380
High resolution limit [Å]	2.190	4.740	2.290
R(merge)	0.0350	0.0220	0.3960
Completeness [%]	93.3	89.8	96.2

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

Resolution [Å]			R(merge)	Completeness [%]
29.581	-	4.740	0.0220	89.8
4.740	-	3.770	0.0250	88.7
3.770	-	3.300	0.0350	89.4
3.300	-	3.000	0.0640	92.7
3.000	-	2.780	0.1020	95.1
2.780	-	2.620	0.1570	95.4
2.620	-	2.490	0.2150	95.9
2.490	-	2.380	0.2830	95.4
2.380	-	2.290	0.3960	96.2
2.290	-	2.210	0.4510	94.2